N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]azepane-1-carboxamide

C13H26N4O2 — CID 79152660

IUPACN-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]azepane-1-carboxamide
SMILESCCC(CC)(NC(=O)N1CCCCCC1)C(N)=NO
InChIInChI=1S/C13H26N4O2/c1-3-13(4-2,11(14)16-19)15-12(18)17-9-7-5-6-8-10-17/h19H,3-10H2,1-2H3,(H2,14,16)(H,15,18)
InChIKeyFZRSRVBJPWJPNF-UHFFFAOYSA-N
MW270.38 g/mol
LogP1.88
Rot. Bonds4

About N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]azepane-1-carboxamide

N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]azepane-1-carboxamide (PubChem CID 79152660) has the molecular formula C13H26N4O2 and a molecular weight of 270.38 g/mol. Its IUPAC name is N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]azepane-1-carboxamide
PubChem CID79152660
Molecular FormulaC13H26N4O2
Molecular Weight270.38 g/mol
Exact Mass270.21
IUPAC NameN-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]azepane-1-carboxamide
SMILESCCC(CC)(NC(=O)N1CCCCCC1)C(N)=NO
InChIInChI=1S/C13H26N4O2/c1-3-13(4-2,11(14)16-19)15-12(18)17-9-7-5-6-8-10-17/h19H,3-10H2,1-2H3,(H2,14,16)(H,15,18)
InChIKeyFZRSRVBJPWJPNF-UHFFFAOYSA-N
XLogP1.88
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.88
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'}

Analyze N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]azepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]azepane-1-carboxamide?
The IUPAC name of N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]azepane-1-carboxamide (CID 79152660) is N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]azepane-1-carboxamide.
What is the SMILES notation for N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]azepane-1-carboxamide?
The canonical SMILES for N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]azepane-1-carboxamide is CCC(CC)(NC(=O)N1CCCCCC1)C(N)=NO.
What is the InChIKey of N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]azepane-1-carboxamide?
The InChIKey is FZRSRVBJPWJPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O2/c1-3-13(4-2,11(14)16-19)15-12(18)17-9-7-5-6-8-10-17/h19H,3-10H2,1-2H3,(H2,14,16)(H,15,18).
What are the key properties of N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]azepane-1-carboxamide?
N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]azepane-1-carboxamide has a molecular weight of 270.38 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]azepane-1-carboxamide is sourced from PubChem (CID 79152660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).