3-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-ethylphenyl]-1-N-[3-ethyl-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide

C30H36N8O2 — CID 176917426

IUPAC3-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-ethylphenyl]-1-N-[3-ethyl-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide
SMILESCCc1cc(NC(=O)c2cccc(C(=O)Nc3cc(CC)cc(/C(C)=N/N=C(N)N)c3)c2)cc(/C(C)=N\NC)c1
InChIInChI=1S/C30H36N8O2/c1-6-20-11-24(18(3)36-33-5)16-26(13-20)34-28(39)22-9-8-10-23(15-22)29(40)35-27-14-21(7-2)12-25(17-27)19(4)37-38-30(31)32/h8-17,33H,6-7H2,1-5H3,(H,34,39)(H,35,40)(H4,31,32,38)/b36-18-,37-19+
InChIKeyDVBFBABHNAVQFG-SHMBRFTLSA-N
MW540.67 g/mol
LogP4.26
Rot. Bonds10

About 3-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-ethylphenyl]-1-N-[3-ethyl-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide

3-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-ethylphenyl]-1-N-[3-ethyl-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide (PubChem CID 176917426) has the molecular formula C30H36N8O2 and a molecular weight of 540.67 g/mol. Its IUPAC name is 3-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-ethylphenyl]-1-N-[3-ethyl-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-ethylphenyl]-1-N-[3-ethyl-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide
PubChem CID176917426
Molecular FormulaC30H36N8O2
Molecular Weight540.67 g/mol
Exact Mass540.30
IUPAC Name3-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-ethylphenyl]-1-N-[3-ethyl-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide
SMILESCCc1cc(NC(=O)c2cccc(C(=O)Nc3cc(CC)cc(/C(C)=N/N=C(N)N)c3)c2)cc(/C(C)=N\NC)c1
InChIInChI=1S/C30H36N8O2/c1-6-20-11-24(18(3)36-33-5)16-26(13-20)34-28(39)22-9-8-10-23(15-22)29(40)35-27-14-21(7-2)12-25(17-27)19(4)37-38-30(31)32/h8-17,33H,6-7H2,1-5H3,(H,34,39)(H,35,40)(H4,31,32,38)/b36-18-,37-19+
InChIKeyDVBFBABHNAVQFG-SHMBRFTLSA-N
XLogP4.26
TPSA159.35 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 54.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide
CID 176917357
4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]benzamide
CID 11165294
3-N,5-N-bis[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]pyridine-3,5-dicarboxamide
CID 10212250
N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide;hydrochloride
CID 45265177
1,3-bis[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea;hydrochloride
CID 54610529
N-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-nitrobenzamide
CID 90897121
3-(2-amino-2-sulfanylideneethyl)-N-(4-ethylphenyl)benzamide
CID 82179523
1-N,3-N,5-N-tris(3-ethylphenyl)benzene-1,3,5-tricarboxamide
CID 67992311
N'-[3-acetyl-5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]decanediamide;N-[3-acetyl-5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-N'-(3,5-diacetylphenyl)decanediamide;N,N'-bis(3,5-diacetylphenyl)decanediamide
CID 172953339
3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]-5-methylbenzene-1,3-dicarboxamide
CID 176917496
3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[(2R)-2-[[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]benzoyl]amino]-1,2-diphenylethyl]benzamide
CID 10121786
4-[(diaminomethylideneamino)methyl]-N-(3-ethylphenyl)benzamide
CID 70420716

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-ethylphenyl]-1-N-[3-ethyl-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-ethylphenyl]-1-N-[3-ethyl-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide (CID 176917426) is 3-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-ethylphenyl]-1-N-[3-ethyl-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-ethylphenyl]-1-N-[3-ethyl-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-ethylphenyl]-1-N-[3-ethyl-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide is CCc1cc(NC(=O)c2cccc(C(=O)Nc3cc(CC)cc(/C(C)=N/N=C(N)N)c3)c2)cc(/C(C)=N\NC)c1.
What is the InChIKey of 3-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-ethylphenyl]-1-N-[3-ethyl-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide?
The InChIKey is DVBFBABHNAVQFG-SHMBRFTLSA-N. The full InChI is InChI=1S/C30H36N8O2/c1-6-20-11-24(18(3)36-33-5)16-26(13-20)34-28(39)22-9-8-10-23(15-22)29(40)35-27-14-21(7-2)12-25(17-27)19(4)37-38-30(31)32/h8-17,33H,6-7H2,1-5H3,(H,34,39)(H,35,40)(H4,31,32,38)/b36-18-,37-19+.
What are the key properties of 3-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-ethylphenyl]-1-N-[3-ethyl-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide?
3-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-ethylphenyl]-1-N-[3-ethyl-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide has a molecular weight of 540.67 g/mol, XLogP of 4.26, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-ethylphenyl]-1-N-[3-ethyl-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 176917426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).