N-[2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide

C20H32N4O — CID 111298621

IUPACN-[2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESC/N=C(\NCCNC(=O)C1CC1)NC(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C20H32N4O/c1-14(2)13-16-5-7-17(8-6-16)15(3)24-20(21-4)23-12-11-22-19(25)18-9-10-18/h5-8,14-15,18H,9-13H2,1-4H3,(H,22,25)(H2,21,23,24)
InChIKeyHOZOCOAOAFSDSQ-UHFFFAOYSA-N
MW344.50 g/mol
LogP2.64
Rot. Bonds8

About N-[2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide

N-[2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide (PubChem CID 111298621) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is N-[2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
PubChem CID111298621
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC NameN-[2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESC/N=C(\NCCNC(=O)C1CC1)NC(C)c1ccc(CC(C)C)cc1
InChIInChI=1S/C20H32N4O/c1-14(2)13-16-5-7-17(8-6-16)15(3)24-20(21-4)23-12-11-22-19(25)18-9-10-18/h5-8,14-15,18H,9-13H2,1-4H3,(H,22,25)(H2,21,23,24)
InChIKeyHOZOCOAOAFSDSQ-UHFFFAOYSA-N
XLogP2.64
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-(2-methylpropyl)phenyl]ethyl]cyclopentanecarboxamide
CID 112791720
N-tert-butyl-2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111298702
2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(oxolan-3-ylmethyl)guanidine
CID 111298503
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide
CID 111298654
2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 111298689
2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111514755
N-[4-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]-4-oxobutyl]cyclopropanecarboxamide
CID 55677698
1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine
CID 111298561
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide
CID 111298648
N-[2-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111357216
N-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927132
2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111298630

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide (CID 111298621) is N-[2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide is C/N=C(\NCCNC(=O)C1CC1)NC(C)c1ccc(CC(C)C)cc1.
What is the InChIKey of N-[2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The InChIKey is HOZOCOAOAFSDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O/c1-14(2)13-16-5-7-17(8-6-16)15(3)24-20(21-4)23-12-11-22-19(25)18-9-10-18/h5-8,14-15,18H,9-13H2,1-4H3,(H,22,25)(H2,21,23,24).
What are the key properties of N-[2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
N-[2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 344.50 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 111298621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).