N,N-dimethyl-1-[[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide

C20H35N7O2 — CID 111569871

IUPACN,N-dimethyl-1-[[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
SMILESC/N=C(/NCCCn1nc2n(c1=O)CCCC2)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C20H35N7O2/c1-21-18(23-15-20(10-5-6-11-20)17(28)25(2)3)22-12-8-14-27-19(29)26-13-7-4-9-16(26)24-27/h4-15H2,1-3H3,(H2,21,22,23)
InChIKeyMFLPJABYIOUZSH-UHFFFAOYSA-N
MW405.55 g/mol
LogP0.58
Rot. Bonds7

About N,N-dimethyl-1-[[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide

N,N-dimethyl-1-[[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide (PubChem CID 111569871) has the molecular formula C20H35N7O2 and a molecular weight of 405.55 g/mol. Its IUPAC name is N,N-dimethyl-1-[[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-1-[[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
PubChem CID111569871
Molecular FormulaC20H35N7O2
Molecular Weight405.55 g/mol
Exact Mass405.29
IUPAC NameN,N-dimethyl-1-[[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
SMILESC/N=C(/NCCCn1nc2n(c1=O)CCCC2)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C20H35N7O2/c1-21-18(23-15-20(10-5-6-11-20)17(28)25(2)3)22-12-8-14-27-19(29)26-13-7-4-9-16(26)24-27/h4-15H2,1-3H3,(H2,21,22,23)
InChIKeyMFLPJABYIOUZSH-UHFFFAOYSA-N
XLogP0.58
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N,N-dimethyl-1-[[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide with MolForge

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Related Compounds

1-butyl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 111150786
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 111691869
N-tert-butyl-2-[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]acetamide
CID 111385454
1-butan-2-yl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 110945977
1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
CID 111649218
2-methyl-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(2-phenoxyethyl)guanidine
CID 111006539
1-butyl-1,2-dimethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
CID 111159169
1-heptan-2-yl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
CID 111195884
2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 111360688
2-methyl-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259965
1-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571750
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
CID 111621788

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?
The IUPAC name of N,N-dimethyl-1-[[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide (CID 111569871) is N,N-dimethyl-1-[[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-1-[[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for N,N-dimethyl-1-[[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide is C/N=C(/NCCCn1nc2n(c1=O)CCCC2)NCC1(C(=O)N(C)C)CCCC1.
What is the InChIKey of N,N-dimethyl-1-[[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?
The InChIKey is MFLPJABYIOUZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N7O2/c1-21-18(23-15-20(10-5-6-11-20)17(28)25(2)3)22-12-8-14-27-19(29)26-13-7-4-9-16(26)24-27/h4-15H2,1-3H3,(H2,21,22,23).
What are the key properties of N,N-dimethyl-1-[[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?
N,N-dimethyl-1-[[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide has a molecular weight of 405.55 g/mol, XLogP of 0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[[[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 111569871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).