N-[(3-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide

C15H20FN3O2 — CID 76919450

IUPACN-[(3-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
SMILESNC(=NO)C1(C(=O)NCc2cccc(F)c2)CCCCC1
InChIInChI=1S/C15H20FN3O2/c16-12-6-4-5-11(9-12)10-18-14(20)15(13(17)19-21)7-2-1-3-8-15/h4-6,9,21H,1-3,7-8,10H2,(H2,17,19)(H,18,20)
InChIKeyVEMNTZGKTQDIDU-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.14
Rot. Bonds4

About N-[(3-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide

N-[(3-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide (PubChem CID 76919450) has the molecular formula C15H20FN3O2 and a molecular weight of 293.34 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
PubChem CID76919450
Molecular FormulaC15H20FN3O2
Molecular Weight293.34 g/mol
Exact Mass293.15
IUPAC NameN-[(3-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
SMILESNC(=NO)C1(C(=O)NCc2cccc(F)c2)CCCCC1
InChIInChI=1S/C15H20FN3O2/c16-12-6-4-5-11(9-12)10-18-14(20)15(13(17)19-21)7-2-1-3-8-15/h4-6,9,21H,1-3,7-8,10H2,(H2,17,19)(H,18,20)
InChIKeyVEMNTZGKTQDIDU-UHFFFAOYSA-N
XLogP2.14
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.14
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-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76920758
N-[(4-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76919837
1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(3-methoxyphenyl)methyl]cyclobutane-1-carboxamide
CID 80597303
1-carbamothioyl-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80592746
N-[(4-bromophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76919332
N-[(3-fluorophenyl)methyl]-1-hydroxycyclopentane-1-carboxamide
CID 110907192
1-(N'-hydroxycarbamimidoyl)-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 76920459
methyl 1-[(3-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
CID 115184452
N-[(2,5-difluorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80594714
1-(N'-hydroxycarbamimidoyl)-N-[(6-methyl-3-pyridinyl)methyl]cyclohexane-1-carboxamide
CID 76980113
2-(1-aminocyclohexyl)-N-[(3-fluorophenyl)methyl]acetamide
CID 64683966
1-(N'-hydroxycarbamimidoyl)-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide
CID 106421900

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide (CID 76919450) is N-[(3-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide is NC(=NO)C1(C(=O)NCc2cccc(F)c2)CCCCC1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide?
The InChIKey is VEMNTZGKTQDIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O2/c16-12-6-4-5-11(9-12)10-18-14(20)15(13(17)19-21)7-2-1-3-8-15/h4-6,9,21H,1-3,7-8,10H2,(H2,17,19)(H,18,20).
What are the key properties of N-[(3-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide?
N-[(3-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide has a molecular weight of 293.34 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 76919450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).