N-(3-carbamimidoylpentan-3-yl)azepane-1-carboxamide

C13H26N4O — CID 79153011

IUPACN-(3-carbamimidoylpentan-3-yl)azepane-1-carboxamide
SMILES[H]/N=C(\N)C(CC)(CC)NC(=O)N1CCCCCC1
InChIInChI=1S/C13H26N4O/c1-3-13(4-2,11(14)15)16-12(18)17-9-7-5-6-8-10-17/h3-10H2,1-2H3,(H3,14,15)(H,16,18)
InChIKeyQOXKIENYEQEELC-UHFFFAOYSA-N
MW254.38 g/mol
LogP2.07
Rot. Bonds4

About N-(3-carbamimidoylpentan-3-yl)azepane-1-carboxamide

N-(3-carbamimidoylpentan-3-yl)azepane-1-carboxamide (PubChem CID 79153011) has the molecular formula C13H26N4O and a molecular weight of 254.38 g/mol. Its IUPAC name is N-(3-carbamimidoylpentan-3-yl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-carbamimidoylpentan-3-yl)azepane-1-carboxamide
PubChem CID79153011
Molecular FormulaC13H26N4O
Molecular Weight254.38 g/mol
Exact Mass254.21
IUPAC NameN-(3-carbamimidoylpentan-3-yl)azepane-1-carboxamide
SMILES[H]/N=C(\N)C(CC)(CC)NC(=O)N1CCCCCC1
InChIInChI=1S/C13H26N4O/c1-3-13(4-2,11(14)15)16-12(18)17-9-7-5-6-8-10-17/h3-10H2,1-2H3,(H3,14,15)(H,16,18)
InChIKeyQOXKIENYEQEELC-UHFFFAOYSA-N
XLogP2.07
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-carbamimidoylpentan-3-yl)azepane-1-carboxamide?
The IUPAC name of N-(3-carbamimidoylpentan-3-yl)azepane-1-carboxamide (CID 79153011) is N-(3-carbamimidoylpentan-3-yl)azepane-1-carboxamide.
What is the SMILES notation for N-(3-carbamimidoylpentan-3-yl)azepane-1-carboxamide?
The canonical SMILES for N-(3-carbamimidoylpentan-3-yl)azepane-1-carboxamide is [H]/N=C(\N)C(CC)(CC)NC(=O)N1CCCCCC1.
What is the InChIKey of N-(3-carbamimidoylpentan-3-yl)azepane-1-carboxamide?
The InChIKey is QOXKIENYEQEELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O/c1-3-13(4-2,11(14)15)16-12(18)17-9-7-5-6-8-10-17/h3-10H2,1-2H3,(H3,14,15)(H,16,18).
What are the key properties of N-(3-carbamimidoylpentan-3-yl)azepane-1-carboxamide?
N-(3-carbamimidoylpentan-3-yl)azepane-1-carboxamide has a molecular weight of 254.38 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamimidoylpentan-3-yl)azepane-1-carboxamide is sourced from PubChem (CID 79153011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).