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

C21H30N6O — CID 111571453

IUPACN,N-dimethyl-1-[[[N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
SMILESC/N=C(/NCc1cnn(-c2ccccc2)c1)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C21H30N6O/c1-22-20(24-16-21(11-7-8-12-21)19(28)26(2)3)23-13-17-14-25-27(15-17)18-9-5-4-6-10-18/h4-6,9-10,14-15H,7-8,11-13,16H2,1-3H3,(H2,22,23,24)
InChIKeyLXUIWVQHGSNQRG-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.19
Rot. Bonds6

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

N,N-dimethyl-1-[[[N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide (PubChem CID 111571453) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is N,N-dimethyl-1-[[[N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-1-[[[N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
PubChem CID111571453
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC NameN,N-dimethyl-1-[[[N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
SMILESC/N=C(/NCc1cnn(-c2ccccc2)c1)NCC1(C(=O)N(C)C)CCCC1
InChIInChI=1S/C21H30N6O/c1-22-20(24-16-21(11-7-8-12-21)19(28)26(2)3)23-13-17-14-25-27(15-17)18-9-5-4-6-10-18/h4-6,9-10,14-15H,7-8,11-13,16H2,1-3H3,(H2,22,23,24)
InChIKeyLXUIWVQHGSNQRG-UHFFFAOYSA-N
XLogP2.19
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N,N-dimethyl-1-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111571075
N,N-dimethyl-1-[[[N'-methyl-N-[[3-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111570451
N,N-dimethyl-1-[[[N'-methyl-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111570010
4-[[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111571094
N,N-dimethyl-1-[[[N'-methyl-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111569525
N,N-dimethyl-1-[[[N'-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111572131
N,N-dimethyl-1-[[[N'-methyl-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111572077
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111125787
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111227893
1-[[[N-[[2-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571130
1-[[[N-[(3-acetamidophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111569529
1-(aminomethyl)-N-[(1-phenylpyrazol-4-yl)methyl]cyclopentane-1-carboxamide
CID 119699538

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[[[N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?
The IUPAC name of N,N-dimethyl-1-[[[N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide (CID 111571453) is N,N-dimethyl-1-[[[N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-1-[[[N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for N,N-dimethyl-1-[[[N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide is C/N=C(/NCc1cnn(-c2ccccc2)c1)NCC1(C(=O)N(C)C)CCCC1.
What is the InChIKey of N,N-dimethyl-1-[[[N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?
The InChIKey is LXUIWVQHGSNQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-22-20(24-16-21(11-7-8-12-21)19(28)26(2)3)23-13-17-14-25-27(15-17)18-9-5-4-6-10-18/h4-6,9-10,14-15H,7-8,11-13,16H2,1-3H3,(H2,22,23,24).
What are the key properties of N,N-dimethyl-1-[[[N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide?
N,N-dimethyl-1-[[[N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide has a molecular weight of 382.51 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[[[N'-methyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 111571453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).