1-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide

C13H21N5O2 — CID 76985325

IUPAC1-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide
SMILESCN(Cc1nccn1C)C(=O)C1(C(N)=NO)CCCC1
InChIInChI=1S/C13H21N5O2/c1-17-8-7-15-10(17)9-18(2)12(19)13(11(14)16-20)5-3-4-6-13/h7-8,20H,3-6,9H2,1-2H3,(H2,14,16)
InChIKeyVHYNVZBDWLJHHT-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.69
Rot. Bonds4

About 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide (PubChem CID 76985325) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide
PubChem CID76985325
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide
SMILESCN(Cc1nccn1C)C(=O)C1(C(N)=NO)CCCC1
InChIInChI=1S/C13H21N5O2/c1-17-8-7-15-10(17)9-18(2)12(19)13(11(14)16-20)5-3-4-6-13/h7-8,20H,3-6,9H2,1-2H3,(H2,14,16)
InChIKeyVHYNVZBDWLJHHT-UHFFFAOYSA-N
XLogP0.69
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.69
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-N'-hydroxycarbamimidoyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
CID 80593803
1-amino-N-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclohexane-1-carboxamide
CID 60962598
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(pyridin-2-ylmethyl)cyclopentane-1-carboxamide
CID 76920403
4-(aminomethyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]oxane-4-carboxamide
CID 63013244
2-[1-(aminomethyl)cyclobutyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 81173284
N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106980175
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-pyridin-2-ylethyl)cyclopentane-1-carboxamide
CID 76919337
2-[(Z)-N'-hydroxycarbamimidoyl]-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butanamide
CID 114292968
N'-hydroxy-2-[1-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]cyclopropyl]ethanimidamide
CID 77071596
1-amino-3-ethoxy-N,2,2-trimethyl-N-[(1-methylimidazol-2-yl)methyl]cyclobutane-1-carboxamide
CID 114828694
1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclobutane-1-carboxamide
CID 80593971
1-[(Z)-N'-hydroxycarbamimidoyl]-N-methyl-N-(2-pyridin-2-ylethyl)cyclobutane-1-carboxamide
CID 80590459

Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide (CID 76985325) is 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide is CN(Cc1nccn1C)C(=O)C1(C(N)=NO)CCCC1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide?
The InChIKey is VHYNVZBDWLJHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-17-8-7-15-10(17)9-18(2)12(19)13(11(14)16-20)5-3-4-6-13/h7-8,20H,3-6,9H2,1-2H3,(H2,14,16).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide has a molecular weight of 279.34 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 76985325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).