N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]azepane-1-carboxamide

C14H26N4O2 — CID 79152834

IUPACN-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]azepane-1-carboxamide
SMILESNC(=NO)C1(NC(=O)N2CCCCCC2)CCCCC1
InChIInChI=1S/C14H26N4O2/c15-12(17-20)14(8-4-3-5-9-14)16-13(19)18-10-6-1-2-7-11-18/h20H,1-11H2,(H2,15,17)(H,16,19)
InChIKeyDADQLTSPTOMBIF-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.02
Rot. Bonds2

About N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]azepane-1-carboxamide

N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]azepane-1-carboxamide (PubChem CID 79152834) has the molecular formula C14H26N4O2 and a molecular weight of 282.39 g/mol. Its IUPAC name is N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]azepane-1-carboxamide
PubChem CID79152834
Molecular FormulaC14H26N4O2
Molecular Weight282.39 g/mol
Exact Mass282.21
IUPAC NameN-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]azepane-1-carboxamide
SMILESNC(=NO)C1(NC(=O)N2CCCCCC2)CCCCC1
InChIInChI=1S/C14H26N4O2/c15-12(17-20)14(8-4-3-5-9-14)16-13(19)18-10-6-1-2-7-11-18/h20H,1-11H2,(H2,15,17)(H,16,19)
InChIKeyDADQLTSPTOMBIF-UHFFFAOYSA-N
XLogP2.02
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.02
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-(1-carbamothioylcyclohexyl)pyrrolidine-1-carboxamide
CID 79161728
N-(1-carbamimidoylcyclopentyl)azepane-1-carboxamide
CID 79151863
1-(azocane-1-carbonyl)-N'-hydroxycyclohexane-1-carboximidamide
CID 76919438
N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]oxane-3-carboxamide
CID 76982149
N-[1-(aminomethyl)cyclooctyl]azepane-1-carboxamide
CID 79151741
2-cyclopropyl-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]acetamide
CID 76909881
N-(4-carbamothioyl-1-methylpiperidin-4-yl)azepane-1-carboxamide
CID 79152894
4,4,4-trifluoro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]butanamide
CID 77099659
1,1-diethyl-3-[1-(N'-hydroxycarbamimidoyl)cyclopentyl]urea
CID 79161293
N'-hydroxy-1-(pyrrolidine-1-carbonyl)cyclobutane-1-carboximidamide
CID 80591499
N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]-5-iodothiophene-3-carboxamide
CID 79684643
1-[(3-carbamoylpiperidine-1-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 81161145

Frequently Asked Questions

What is the IUPAC name of N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]azepane-1-carboxamide?
The IUPAC name of N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]azepane-1-carboxamide (CID 79152834) is N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]azepane-1-carboxamide.
What is the SMILES notation for N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]azepane-1-carboxamide?
The canonical SMILES for N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]azepane-1-carboxamide is NC(=NO)C1(NC(=O)N2CCCCCC2)CCCCC1.
What is the InChIKey of N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]azepane-1-carboxamide?
The InChIKey is DADQLTSPTOMBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O2/c15-12(17-20)14(8-4-3-5-9-14)16-13(19)18-10-6-1-2-7-11-18/h20H,1-11H2,(H2,15,17)(H,16,19).
What are the key properties of N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]azepane-1-carboxamide?
N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]azepane-1-carboxamide has a molecular weight of 282.39 g/mol, XLogP of 2.02, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]azepane-1-carboxamide is sourced from PubChem (CID 79152834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).