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

C23H29N7O — CID 111670122

IUPAC3-[2-[[N-ethyl-N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C23H29N7O/c1-4-25-23(26-13-12-18-6-5-7-20(14-18)22(31)29(2)3)27-15-19-8-10-21(11-9-19)30-17-24-16-28-30/h5-11,14,16-17H,4,12-13,15H2,1-3H3,(H2,25,26,27)
InChIKeyUMXMILDKKVCSDU-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.27
Rot. Bonds8

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

3-[2-[[N-ethyl-N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 111670122) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID111670122
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC Name3-[2-[[N-ethyl-N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C23H29N7O/c1-4-25-23(26-13-12-18-6-5-7-20(14-18)22(31)29(2)3)27-15-19-8-10-21(11-9-19)30-17-24-16-28-30/h5-11,14,16-17H,4,12-13,15H2,1-3H3,(H2,25,26,27)
InChIKeyUMXMILDKKVCSDU-UHFFFAOYSA-N
XLogP2.27
TPSA87.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111357952
1-ethyl-3-(2-phenylethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111134206
3-[2-[[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669203
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111196812
3-[2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668340
3-[2-[[N-ethyl-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668444
3-[2-[[N-ethyl-N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668018
3-[2-[[N-ethyl-N'-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632315
3-[2-[[N-ethyl-N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670113
1-ethyl-3-(2-methoxyethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 110939890
3-[2-[[N-ethyl-N'-[(6-methoxynaphthalen-2-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669964
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111247965

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (CID 111670122) is 3-[2-[[N-ethyl-N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is CCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCCc1cccc(C(=O)N(C)C)c1.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is UMXMILDKKVCSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O/c1-4-25-23(26-13-12-18-6-5-7-20(14-18)22(31)29(2)3)27-15-19-8-10-21(11-9-19)30-17-24-16-28-30/h5-11,14,16-17H,4,12-13,15H2,1-3H3,(H2,25,26,27).
What are the key properties of 3-[2-[[N-ethyl-N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
3-[2-[[N-ethyl-N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 419.53 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111670122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).