N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylcyclohexane-1-carboxamide

C15H20ClN3O2 — CID 106828712

IUPACN-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylcyclohexane-1-carboxamide
SMILESCC1(C(=O)Nc2cc(Cl)ccc2/C(N)=N/O)CCCCC1
InChIInChI=1S/C15H20ClN3O2/c1-15(7-3-2-4-8-15)14(20)18-12-9-10(16)5-6-11(12)13(17)19-21/h5-6,9,21H,2-4,7-8H2,1H3,(H2,17,19)(H,18,20)
InChIKeyZJZPFBRKQSPGEH-UHFFFAOYSA-N
MW309.80 g/mol
LogP3.34
Rot. Bonds3

About N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylcyclohexane-1-carboxamide

N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylcyclohexane-1-carboxamide (PubChem CID 106828712) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylcyclohexane-1-carboxamide
PubChem CID106828712
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC NameN-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylcyclohexane-1-carboxamide
SMILESCC1(C(=O)Nc2cc(Cl)ccc2/C(N)=N/O)CCCCC1
InChIInChI=1S/C15H20ClN3O2/c1-15(7-3-2-4-8-15)14(20)18-12-9-10(16)5-6-11(12)13(17)19-21/h5-6,9,21H,2-4,7-8H2,1H3,(H2,17,19)(H,18,20)
InChIKeyZJZPFBRKQSPGEH-UHFFFAOYSA-N
XLogP3.34
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 53.34
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002935
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]pyrrolidine-1-carboxamide
CID 79161056
4-chloro-2-[(3-methylpiperidine-3-carbonyl)amino]benzoic acid
CID 63131872
ethyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate
CID 77050482
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide
CID 106828211
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-methylthiophene-2-carboxamide
CID 77050479
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-4-iodobenzamide
CID 76932675
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylsulfonylpropanamide
CID 104521819
2-methylpropyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate
CID 77050359
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylpentanamide
CID 114876308
methyl 4-chloro-2-[(3-methylpyrrolidine-3-carbonyl)amino]benzoate
CID 63139636
1-(aminomethyl)-N-(2,5-dichlorophenyl)cycloheptane-1-carboxamide
CID 115443708

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylcyclohexane-1-carboxamide (CID 106828712) is N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylcyclohexane-1-carboxamide is CC1(C(=O)Nc2cc(Cl)ccc2/C(N)=N/O)CCCCC1.
What is the InChIKey of N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylcyclohexane-1-carboxamide?
The InChIKey is ZJZPFBRKQSPGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-15(7-3-2-4-8-15)14(20)18-12-9-10(16)5-6-11(12)13(17)19-21/h5-6,9,21H,2-4,7-8H2,1H3,(H2,17,19)(H,18,20).
What are the key properties of N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylcyclohexane-1-carboxamide?
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylcyclohexane-1-carboxamide has a molecular weight of 309.80 g/mol, XLogP of 3.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 106828712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).