N-(3-chloro-4-methoxyphenyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide

C14H18ClN3O3 — CID 76919300

IUPACN-(3-chloro-4-methoxyphenyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2(C(N)=NO)CCCC2)cc1Cl
InChIInChI=1S/C14H18ClN3O3/c1-21-11-5-4-9(8-10(11)15)17-13(19)14(12(16)18-20)6-2-3-7-14/h4-5,8,20H,2-3,6-7H2,1H3,(H2,16,18)(H,17,19)
InChIKeyXOJJXNHEYGXEOX-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.59
Rot. Bonds4

About N-(3-chloro-4-methoxyphenyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide

N-(3-chloro-4-methoxyphenyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide (PubChem CID 76919300) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
PubChem CID76919300
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC NameN-(3-chloro-4-methoxyphenyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2(C(N)=NO)CCCC2)cc1Cl
InChIInChI=1S/C14H18ClN3O3/c1-21-11-5-4-9(8-10(11)15)17-13(19)14(12(16)18-20)6-2-3-7-14/h4-5,8,20H,2-3,6-7H2,1H3,(H2,16,18)(H,17,19)
InChIKeyXOJJXNHEYGXEOX-UHFFFAOYSA-N
XLogP2.59
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-(4-bromo-3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclohexane-1-carboxamide
CID 107615223
N-(4-bromo-3-methoxyphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 82860120
N-(4-chlorophenyl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76920148
N-(3-chloro-4-methoxyphenyl)-1-cyanocyclohexane-1-carboxamide
CID 61458949
N-(3-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80591517
N-(4-chloro-3-fluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80597009
1-N-(3-chloro-4-methoxyphenyl)-1-N'-(5-chloro-2-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982684
1-(N'-hydroxycarbamimidoyl)-N-[3-(methoxymethyl)phenyl]cyclopentane-1-carboxamide
CID 76921301
N-(4-chlorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80590693
1-carbamothioyl-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide
CID 80591866
N-(3,4-difluorophenyl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80590768
1-(3-chloro-4-methoxyanilino)cyclopentane-1-carboxylic acid
CID 71564864

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide (CID 76919300) is N-(3-chloro-4-methoxyphenyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide is COc1ccc(NC(=O)C2(C(N)=NO)CCCC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide?
The InChIKey is XOJJXNHEYGXEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-21-11-5-4-9(8-10(11)15)17-13(19)14(12(16)18-20)6-2-3-7-14/h4-5,8,20H,2-3,6-7H2,1H3,(H2,16,18)(H,17,19).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide?
N-(3-chloro-4-methoxyphenyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide has a molecular weight of 311.77 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 76919300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).