1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine

C16H29N7O — CID 111928931

IUPAC1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)NCC(=O)N1CCCC1
InChIInChI=1S/C16H29N7O/c1-4-5-8-17-16(18-11-14-21-20-13(2)22(14)3)19-12-15(24)23-9-6-7-10-23/h4-12H2,1-3H3,(H2,17,18,19)
InChIKeyYZVBAHXBKVGLQG-UHFFFAOYSA-N
MW335.46 g/mol
LogP0.58
Rot. Bonds7

About 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine

1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine (PubChem CID 111928931) has the molecular formula C16H29N7O and a molecular weight of 335.46 g/mol. Its IUPAC name is 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
PubChem CID111928931
Molecular FormulaC16H29N7O
Molecular Weight335.46 g/mol
Exact Mass335.24
IUPAC Name1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)NCC(=O)N1CCCC1
InChIInChI=1S/C16H29N7O/c1-4-5-8-17-16(18-11-14-21-20-13(2)22(14)3)19-12-15(24)23-9-6-7-10-23/h4-12H2,1-3H3,(H2,17,18,19)
InChIKeyYZVBAHXBKVGLQG-UHFFFAOYSA-N
XLogP0.58
TPSA87.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.46
LogP ≤ 50.58
H-Bond Donors ≤ 52
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'}

Analyze 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927291
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-pentylguanidine
CID 111129097
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(7-methyloctyl)guanidine
CID 111204896
1-butyl-3-(cyclopropylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111868516
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 110940684
1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111390861
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-heptan-2-ylguanidine;hydroiodide
CID 111195949
1-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111390860
1-butyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411107
2-[4-[N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111366601
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111305014
N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methylsulfanylpropyl)carbamimidoyl]amino]acetamide
CID 111843150

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The IUPAC name of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine (CID 111928931) is 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The canonical SMILES for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine is CCCCN/C(=N\Cc1nnc(C)n1C)NCC(=O)N1CCCC1.
What is the InChIKey of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The InChIKey is YZVBAHXBKVGLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N7O/c1-4-5-8-17-16(18-11-14-21-20-13(2)22(14)3)19-12-15(24)23-9-6-7-10-23/h4-12H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine has a molecular weight of 335.46 g/mol, XLogP of 0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine is sourced from PubChem (CID 111928931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).