1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cycloheptane-1-carboxamide

C13H21N5O2 — CID 77075409

IUPAC1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cycloheptane-1-carboxamide
SMILESNC(=NO)C1(C(=O)NCc2cnc[nH]2)CCCCCC1
InChIInChI=1S/C13H21N5O2/c14-11(18-20)13(5-3-1-2-4-6-13)12(19)16-8-10-7-15-9-17-10/h7,9,20H,1-6,8H2,(H2,14,18)(H,15,17)(H,16,19)
InChIKeySCIYCUCDJBDOFG-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.11
Rot. Bonds4

About 1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cycloheptane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cycloheptane-1-carboxamide (PubChem CID 77075409) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cycloheptane-1-carboxamide
PubChem CID77075409
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cycloheptane-1-carboxamide
SMILESNC(=NO)C1(C(=O)NCc2cnc[nH]2)CCCCCC1
InChIInChI=1S/C13H21N5O2/c14-11(18-20)13(5-3-1-2-4-6-13)12(19)16-8-10-7-15-9-17-10/h7,9,20H,1-6,8H2,(H2,14,18)(H,15,17)(H,16,19)
InChIKeySCIYCUCDJBDOFG-UHFFFAOYSA-N
XLogP1.11
TPSA116.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.11
H-Bond Donors ≤ 54
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

1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cyclopropane-1-carboxamide
CID 80594149
1-(N'-hydroxycarbamimidoyl)-N-(2H-tetrazol-5-ylmethyl)cyclohexane-1-carboxamide
CID 76927231
1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(3-methyl-4-pyridinyl)methyl]cyclohexane-1-carboxamide
CID 114701583
N-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76920758
N-[(4-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76919837
1-[(E)-N'-hydroxycarbamimidoyl]-N-(1H-imidazol-2-ylmethyl)cyclobutane-1-carboxamide
CID 80593904
1-(N'-hydroxycarbamimidoyl)-N-[(6-methyl-3-pyridinyl)methyl]cyclohexane-1-carboxamide
CID 76980113
1-(N'-hydroxycarbamimidoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexane-1-carboxamide
CID 76921358
N-[(4-bromophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76919332
1-(N'-hydroxycarbamimidoyl)-N-(1,2-oxazol-5-ylmethyl)cyclohexane-1-carboxamide
CID 106421900
N-(1H-imidazol-5-ylmethyl)-2-methylpiperidine-2-carboxamide
CID 104596933
1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide
CID 76936040

Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cycloheptane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cycloheptane-1-carboxamide (CID 77075409) is 1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cycloheptane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cycloheptane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cycloheptane-1-carboxamide is NC(=NO)C1(C(=O)NCc2cnc[nH]2)CCCCCC1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cycloheptane-1-carboxamide?
The InChIKey is SCIYCUCDJBDOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c14-11(18-20)13(5-3-1-2-4-6-13)12(19)16-8-10-7-15-9-17-10/h7,9,20H,1-6,8H2,(H2,14,18)(H,15,17)(H,16,19).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cycloheptane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cycloheptane-1-carboxamide has a molecular weight of 279.34 g/mol, XLogP of 1.11, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hydroxycarbamimidoyl)-N-(1H-imidazol-5-ylmethyl)cycloheptane-1-carboxamide is sourced from PubChem (CID 77075409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).