N-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide

C16H23N3O2 — CID 76920758

IUPACN-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
SMILESNC(=NO)C1(C(=O)NCc2ccccc2)CCCCCC1
InChIInChI=1S/C16H23N3O2/c17-14(19-21)16(10-6-1-2-7-11-16)15(20)18-12-13-8-4-3-5-9-13/h3-5,8-9,21H,1-2,6-7,10-12H2,(H2,17,19)(H,18,20)
InChIKeyQBSPHWGAYKYMHR-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.39
Rot. Bonds4

About N-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide

N-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide (PubChem CID 76920758) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
PubChem CID76920758
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC NameN-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
SMILESNC(=NO)C1(C(=O)NCc2ccccc2)CCCCCC1
InChIInChI=1S/C16H23N3O2/c17-14(19-21)16(10-6-1-2-7-11-16)15(20)18-12-13-8-4-3-5-9-13/h3-5,8-9,21H,1-2,6-7,10-12H2,(H2,17,19)(H,18,20)
InChIKeyQBSPHWGAYKYMHR-UHFFFAOYSA-N
XLogP2.39
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.39
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-[(4-bromophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76919332
1-(N'-hydroxycarbamimidoyl)-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 76920459
N-[(4-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76919837
N-[(3-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76919450
1-(N'-hydroxycarbamimidoyl)-N-[(6-methyl-3-pyridinyl)methyl]cyclohexane-1-carboxamide
CID 76980113
1-(N'-hydroxycarbamimidoyl)-N-phenylcyclohexane-1-carboxamide
CID 76919909
1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(3-methoxyphenyl)methyl]cyclobutane-1-carboxamide
CID 80597303
N-[(2-chlorophenyl)methyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80591093
1-[(E)-N'-hydroxycarbamimidoyl]-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
CID 80591201
1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]cycloheptane-1-carboxamide
CID 76928237
1-(N'-hydroxycarbamimidoyl)-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide
CID 106421900
N-[2-(furan-2-yl)ethyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76921509

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide?
The IUPAC name of N-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide (CID 76920758) is N-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide.
What is the SMILES notation for N-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide?
The canonical SMILES for N-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide is NC(=NO)C1(C(=O)NCc2ccccc2)CCCCCC1.
What is the InChIKey of N-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide?
The InChIKey is QBSPHWGAYKYMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c17-14(19-21)16(10-6-1-2-7-11-16)15(20)18-12-13-8-4-3-5-9-13/h3-5,8-9,21H,1-2,6-7,10-12H2,(H2,17,19)(H,18,20).
What are the key properties of N-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide?
N-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide has a molecular weight of 289.38 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide is sourced from PubChem (CID 76920758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).