N-[(4-bromophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide

C15H20BrN3O2 — CID 76919332

IUPACN-[(4-bromophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
SMILESNC(=NO)C1(C(=O)NCc2ccc(Br)cc2)CCCCC1
InChIInChI=1S/C15H20BrN3O2/c16-12-6-4-11(5-7-12)10-18-14(20)15(13(17)19-21)8-2-1-3-9-15/h4-7,21H,1-3,8-10H2,(H2,17,19)(H,18,20)
InChIKeyYOQQGKWPXVHWAU-UHFFFAOYSA-N
MW354.25 g/mol
LogP2.76
Rot. Bonds4

About N-[(4-bromophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide

N-[(4-bromophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide (PubChem CID 76919332) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
PubChem CID76919332
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC NameN-[(4-bromophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
SMILESNC(=NO)C1(C(=O)NCc2ccc(Br)cc2)CCCCC1
InChIInChI=1S/C15H20BrN3O2/c16-12-6-4-11(5-7-12)10-18-14(20)15(13(17)19-21)8-2-1-3-9-15/h4-7,21H,1-3,8-10H2,(H2,17,19)(H,18,20)
InChIKeyYOQQGKWPXVHWAU-UHFFFAOYSA-N
XLogP2.76
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 52.76
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-(N'-hydroxycarbamimidoyl)-N-[(6-methyl-3-pyridinyl)methyl]cyclohexane-1-carboxamide
CID 76980113
N-[(3-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76919450
1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]cycloheptane-1-carboxamide
CID 76928237
N-[(5-bromothiophen-2-yl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80594461
1-(N'-hydroxycarbamimidoyl)-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 76920459
1-(N'-hydroxycarbamimidoyl)-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide
CID 106421900
1-(N'-hydroxycarbamimidoyl)-N-[(5-methylthiophen-2-yl)methyl]cyclohexane-1-carboxamide
CID 76932956
1-(N'-hydroxycarbamimidoyl)-N-(2H-tetrazol-5-ylmethyl)cyclohexane-1-carboxamide
CID 76927231
1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cycloheptane-1-carboxamide
CID 77075409
N-[2-(furan-2-yl)ethyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76921509

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide (CID 76919332) is N-[(4-bromophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide is NC(=NO)C1(C(=O)NCc2ccc(Br)cc2)CCCCC1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide?
The InChIKey is YOQQGKWPXVHWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c16-12-6-4-11(5-7-12)10-18-14(20)15(13(17)19-21)8-2-1-3-9-15/h4-7,21H,1-3,8-10H2,(H2,17,19)(H,18,20).
What are the key properties of N-[(4-bromophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide?
N-[(4-bromophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide has a molecular weight of 354.25 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 76919332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).