N,N-dimethyl-1-[[[N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide

C16H28N6O — CID 119140413

IUPACN,N-dimethyl-1-[[[N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
SMILESC/N=C(\NCc1cn[nH]c1C)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C16H28N6O/c1-12-13(10-20-21-12)9-18-15(17-2)19-11-16(7-5-6-8-16)14(23)22(3)4/h10H,5-9,11H2,1-4H3,(H,20,21)(H2,17,18,19)
InChIKeyBYESMMMXVBTUHU-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.03
Rot. Bonds5

About N,N-dimethyl-1-[[[N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide

N,N-dimethyl-1-[[[N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide (PubChem CID 119140413) has the molecular formula C16H28N6O and a molecular weight of 320.44 g/mol. Its IUPAC name is N,N-dimethyl-1-[[[N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-1-[[[N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
PubChem CID119140413
Molecular FormulaC16H28N6O
Molecular Weight320.44 g/mol
Exact Mass320.23
IUPAC NameN,N-dimethyl-1-[[[N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
SMILESC/N=C(\NCc1cn[nH]c1C)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C16H28N6O/c1-12-13(10-20-21-12)9-18-15(17-2)19-11-16(7-5-6-8-16)14(23)22(3)4/h10H,5-9,11H2,1-4H3,(H,20,21)(H2,17,18,19)
InChIKeyBYESMMMXVBTUHU-UHFFFAOYSA-N
XLogP1.03
TPSA85.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[[N-[[2-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571130
1-[[[N-[(2-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 119140402
N,N-dimethyl-1-[[[N'-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111569910
N,N-dimethyl-1-[[[N'-methyl-N-[(1-methylcyclopropyl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 119161669
N,N-dimethyl-1-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111571075
1-[[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111983268
1-[[[N-[(5-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111572151
1-[[[N-(1,3-benzodioxol-4-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 119140407
4-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111571094
1-[[[N-[(5-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111572150
1-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111569477
1-[[[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571123

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[[[N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?
The IUPAC name of N,N-dimethyl-1-[[[N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide (CID 119140413) is N,N-dimethyl-1-[[[N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-1-[[[N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for N,N-dimethyl-1-[[[N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide is C/N=C(\NCc1cn[nH]c1C)NCC1(C(=O)N(C)C)CCCC1.
What is the InChIKey of N,N-dimethyl-1-[[[N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?
The InChIKey is BYESMMMXVBTUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O/c1-12-13(10-20-21-12)9-18-15(17-2)19-11-16(7-5-6-8-16)14(23)22(3)4/h10H,5-9,11H2,1-4H3,(H,20,21)(H2,17,18,19).
What are the key properties of N,N-dimethyl-1-[[[N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?
N,N-dimethyl-1-[[[N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide has a molecular weight of 320.44 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[[[N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 119140413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).