N-(4-chlorophenyl)-4-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]butanamide

C17H24ClN7O — CID 111706617

IUPACN-(4-chlorophenyl)-4-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]butanamide
SMILESCCN/C(=N\Cc1ncnn1C)NCCCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H24ClN7O/c1-3-19-17(21-11-15-22-12-23-25(15)2)20-10-4-5-16(26)24-14-8-6-13(18)7-9-14/h6-9,12H,3-5,10-11H2,1-2H3,(H,24,26)(H2,19,20,21)
InChIKeyLUCNLPHBPGMIRX-UHFFFAOYSA-N
MW377.88 g/mol
LogP1.94
Rot. Bonds8

About N-(4-chlorophenyl)-4-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]butanamide

N-(4-chlorophenyl)-4-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]butanamide (PubChem CID 111706617) has the molecular formula C17H24ClN7O and a molecular weight of 377.88 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]butanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]butanamide
PubChem CID111706617
Molecular FormulaC17H24ClN7O
Molecular Weight377.88 g/mol
Exact Mass377.17
IUPAC NameN-(4-chlorophenyl)-4-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]butanamide
SMILESCCN/C(=N\Cc1ncnn1C)NCCCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H24ClN7O/c1-3-19-17(21-11-15-22-12-23-25(15)2)20-10-4-5-16(26)24-14-8-6-13(18)7-9-14/h6-9,12H,3-5,10-11H2,1-2H3,(H,24,26)(H2,19,20,21)
InChIKeyLUCNLPHBPGMIRX-UHFFFAOYSA-N
XLogP1.94
TPSA96.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-[3-(4-chlorophenyl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705765
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707155
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708324
3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111706163
N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]propanamide
CID 111708371
1-[3-(diethylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707559
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707159
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111705169
1-[4-(diethylamino)butyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708423
N-(4-chlorophenyl)-4-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]butanamide;hydroiodide
CID 111616465
1-[3-(dipropylamino)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706598
tert-butyl N-[2-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111706157

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]butanamide?
The IUPAC name of N-(4-chlorophenyl)-4-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]butanamide (CID 111706617) is N-(4-chlorophenyl)-4-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]butanamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]butanamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]butanamide is CCN/C(=N\Cc1ncnn1C)NCCCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]butanamide?
The InChIKey is LUCNLPHBPGMIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN7O/c1-3-19-17(21-11-15-22-12-23-25(15)2)20-10-4-5-16(26)24-14-8-6-13(18)7-9-14/h6-9,12H,3-5,10-11H2,1-2H3,(H,24,26)(H2,19,20,21).
What are the key properties of N-(4-chlorophenyl)-4-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]butanamide?
N-(4-chlorophenyl)-4-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]butanamide has a molecular weight of 377.88 g/mol, XLogP of 1.94, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[[N-ethyl-N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]butanamide is sourced from PubChem (CID 111706617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).