1-[(E)-N'-hydroxycarbamimidoyl]-N-(4-imidazol-1-ylbutyl)cyclopropane-1-carboxamide

C12H19N5O2 — CID 80597034

IUPAC1-[(E)-N'-hydroxycarbamimidoyl]-N-(4-imidazol-1-ylbutyl)cyclopropane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)NCCCCn2ccnc2)CC1
InChIInChI=1S/C12H19N5O2/c13-10(16-19)12(3-4-12)11(18)15-5-1-2-7-17-8-6-14-9-17/h6,8-9,19H,1-5,7H2,(H2,13,16)(H,15,18)
InChIKeyJZNVPCZYIONOGK-UHFFFAOYSA-N
MW265.32 g/mol
LogP0.31
Rot. Bonds7

About 1-[(E)-N'-hydroxycarbamimidoyl]-N-(4-imidazol-1-ylbutyl)cyclopropane-1-carboxamide

1-[(E)-N'-hydroxycarbamimidoyl]-N-(4-imidazol-1-ylbutyl)cyclopropane-1-carboxamide (PubChem CID 80597034) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 1-[(E)-N'-hydroxycarbamimidoyl]-N-(4-imidazol-1-ylbutyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[(E)-N'-hydroxycarbamimidoyl]-N-(4-imidazol-1-ylbutyl)cyclopropane-1-carboxamide
PubChem CID80597034
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name1-[(E)-N'-hydroxycarbamimidoyl]-N-(4-imidazol-1-ylbutyl)cyclopropane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)NCCCCn2ccnc2)CC1
InChIInChI=1S/C12H19N5O2/c13-10(16-19)12(3-4-12)11(18)15-5-1-2-7-17-8-6-14-9-17/h6,8-9,19H,1-5,7H2,(H2,13,16)(H,15,18)
InChIKeyJZNVPCZYIONOGK-UHFFFAOYSA-N
XLogP0.31
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 50.31
H-Bond Donors ≤ 53
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-imidazol-1-ylbutylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62097000
1-carbamothioyl-N-(2-imidazol-1-ylethyl)cyclopropane-1-carboxamide
CID 80589712
3-imidazol-1-ylpropylurea
CID 22179621
1-carbamothioyl-N-(2-imidazol-1-ylethyl)cyclobutane-1-carboxamide
CID 80589798
3-amino-3-hydroxyimino-N-(3-imidazol-1-ylpropyl)-2,2-dimethylpropanamide
CID 76920009
1-amino-N-(4-imidazol-1-ylbutyl)-3-methylcyclohexane-1-carboxamide
CID 64552335
1-(aminomethyl)-N-(2-imidazol-1-ylethyl)cyclopropane-1-carboxamide
CID 80588119
N-(4-imidazol-1-ylbutyl)-2-methyl-3-(methylamino)propanamide
CID 79201805
2-bromo-N-(4-imidazol-1-ylbutyl)propanamide
CID 107905070
N'-hydroxy-3-(4-imidazol-1-ylbutylamino)butanimidamide
CID 77032766
1-(2-chlorophenyl)-N-(4-imidazol-1-ylbutyl)cyclopropane-1-carboxamide
CID 110438464
2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride
CID 146083026

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-N'-hydroxycarbamimidoyl]-N-(4-imidazol-1-ylbutyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-[(E)-N'-hydroxycarbamimidoyl]-N-(4-imidazol-1-ylbutyl)cyclopropane-1-carboxamide (CID 80597034) is 1-[(E)-N'-hydroxycarbamimidoyl]-N-(4-imidazol-1-ylbutyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[(E)-N'-hydroxycarbamimidoyl]-N-(4-imidazol-1-ylbutyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-[(E)-N'-hydroxycarbamimidoyl]-N-(4-imidazol-1-ylbutyl)cyclopropane-1-carboxamide is N/C(=N/O)C1(C(=O)NCCCCn2ccnc2)CC1.
What is the InChIKey of 1-[(E)-N'-hydroxycarbamimidoyl]-N-(4-imidazol-1-ylbutyl)cyclopropane-1-carboxamide?
The InChIKey is JZNVPCZYIONOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c13-10(16-19)12(3-4-12)11(18)15-5-1-2-7-17-8-6-14-9-17/h6,8-9,19H,1-5,7H2,(H2,13,16)(H,15,18).
What are the key properties of 1-[(E)-N'-hydroxycarbamimidoyl]-N-(4-imidazol-1-ylbutyl)cyclopropane-1-carboxamide?
1-[(E)-N'-hydroxycarbamimidoyl]-N-(4-imidazol-1-ylbutyl)cyclopropane-1-carboxamide has a molecular weight of 265.32 g/mol, XLogP of 0.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-N'-hydroxycarbamimidoyl]-N-(4-imidazol-1-ylbutyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 80597034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).