2-[1-[2-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]-N-[(E)-ethylideneamino]acetamide

C27H33F9N8O — CID 143538995

IUPAC2-[1-[2-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]-N-[(E)-ethylideneamino]acetamide
SMILESC/C=N/NC(=O)CN(C)C(CC)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N
InChIInChI=1S/C27H33F9N8O/c1-5-22(42(3)15-23(45)40-39-6-2)21-8-7-18(25(28,29)30)11-17(21)14-44(24(37)41-43(4)38)13-16-9-19(26(31,32)33)12-20(10-16)27(34,35)36/h6-12,22H,5,13-15,38H2,1-4H3,(H2,37,41)(H,40,45)/b39-6+
InChIKeyDXJMRFMSAWINOD-HOWXECNASA-N
MW656.60 g/mol
LogP5.29
Rot. Bonds11

About 2-[1-[2-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]-N-[(E)-ethylideneamino]acetamide

2-[1-[2-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]-N-[(E)-ethylideneamino]acetamide (PubChem CID 143538995) has the molecular formula C27H33F9N8O and a molecular weight of 656.60 g/mol. Its IUPAC name is 2-[1-[2-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]-N-[(E)-ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[1-[2-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]-N-[(E)-ethylideneamino]acetamide
PubChem CID143538995
Molecular FormulaC27H33F9N8O
Molecular Weight656.60 g/mol
Exact Mass656.26
IUPAC Name2-[1-[2-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]-N-[(E)-ethylideneamino]acetamide
SMILESC/C=N/NC(=O)CN(C)C(CC)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N
InChIInChI=1S/C27H33F9N8O/c1-5-22(42(3)15-23(45)40-39-6-2)21-8-7-18(25(28,29)30)11-17(21)14-44(24(37)41-43(4)38)13-16-9-19(26(31,32)33)12-20(10-16)27(34,35)36/h6-12,22H,5,13-15,38H2,1-4H3,(H2,37,41)(H,40,45)/b39-6+
InChIKeyDXJMRFMSAWINOD-HOWXECNASA-N
XLogP5.29
TPSA115.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.60
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(1-methoxy-2-methylpropyl)-5-(trifluoromethyl)phenyl]methyl]guanidine
CID 143539096
5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(N-methyliminocarbamohydrazonoyl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]pentanoic acid
CID 173495967
2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-naphthalen-1-yl-5-(trifluoromethyl)phenyl]methyl]guanidine
CID 143233268
5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]methyl]-4-(trifluoromethyl)phenyl]ethyl-methylamino]pentanoic acid
CID 143539031
2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-(2-methyl-1-morpholin-4-ylhexyl)-5-(trifluoromethyl)phenyl]methyl]guanidine
CID 143538984
2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[2-(dimethylamino)ethyl]-4-ethylpyrazol-3-yl]-5-(trifluoromethyl)phenyl]methyl]guanidine
CID 143233305
2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]guanidine
CID 143539062
methyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
CID 59343867
2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[5-(difluoromethyl)-2-(2-phenylphenyl)phenyl]methyl]guanidine;fluoromethane
CID 143233295
2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentyl(ethyl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]guanidine
CID 143494114
2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]guanidine
CID 143672517
2-[amino(methyl)amino]-1-[[2-[bis(cyclopropylmethyl)amino]-8-ethylquinolin-3-yl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]guanidine
CID 130282150

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]-N-[(E)-ethylideneamino]acetamide?
The IUPAC name of 2-[1-[2-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]-N-[(E)-ethylideneamino]acetamide (CID 143538995) is 2-[1-[2-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]-N-[(E)-ethylideneamino]acetamide.
What is the SMILES notation for 2-[1-[2-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]-N-[(E)-ethylideneamino]acetamide?
The canonical SMILES for 2-[1-[2-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]-N-[(E)-ethylideneamino]acetamide is C/C=N/NC(=O)CN(C)C(CC)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N(C)N.
What is the InChIKey of 2-[1-[2-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]-N-[(E)-ethylideneamino]acetamide?
The InChIKey is DXJMRFMSAWINOD-HOWXECNASA-N. The full InChI is InChI=1S/C27H33F9N8O/c1-5-22(42(3)15-23(45)40-39-6-2)21-8-7-18(25(28,29)30)11-17(21)14-44(24(37)41-43(4)38)13-16-9-19(26(31,32)33)12-20(10-16)27(34,35)36/h6-12,22H,5,13-15,38H2,1-4H3,(H2,37,41)(H,40,45)/b39-6+.
What are the key properties of 2-[1-[2-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]-N-[(E)-ethylideneamino]acetamide?
2-[1-[2-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]-N-[(E)-ethylideneamino]acetamide has a molecular weight of 656.60 g/mol, XLogP of 5.29, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[[[(E)-N'-[amino(methyl)amino]carbamimidoyl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)phenyl]propyl-methylamino]-N-[(E)-ethylideneamino]acetamide is sourced from PubChem (CID 143538995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).