N-[2-[2-(azepan-1-yl)ethyl-(cyclopropanecarbonyl)amino]ethyl]cyclopropanecarboxamide

C18H31N3O2 — CID 122158211

IUPACN-[2-[2-(azepan-1-yl)ethyl-(cyclopropanecarbonyl)amino]ethyl]cyclopropanecarboxamide
SMILESO=C(NCCN(CCN1CCCCCC1)C(=O)C1CC1)C1CC1
InChIInChI=1S/C18H31N3O2/c22-17(15-5-6-15)19-9-12-21(18(23)16-7-8-16)14-13-20-10-3-1-2-4-11-20/h15-16H,1-14H2,(H,19,22)
InChIKeyWOKXLKOKWGSRMM-UHFFFAOYSA-N
MW321.47 g/mol
LogP1.63
Rot. Bonds8

About N-[2-[2-(azepan-1-yl)ethyl-(cyclopropanecarbonyl)amino]ethyl]cyclopropanecarboxamide

N-[2-[2-(azepan-1-yl)ethyl-(cyclopropanecarbonyl)amino]ethyl]cyclopropanecarboxamide (PubChem CID 122158211) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is N-[2-[2-(azepan-1-yl)ethyl-(cyclopropanecarbonyl)amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[2-(azepan-1-yl)ethyl-(cyclopropanecarbonyl)amino]ethyl]cyclopropanecarboxamide
PubChem CID122158211
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC NameN-[2-[2-(azepan-1-yl)ethyl-(cyclopropanecarbonyl)amino]ethyl]cyclopropanecarboxamide
SMILESO=C(NCCN(CCN1CCCCCC1)C(=O)C1CC1)C1CC1
InChIInChI=1S/C18H31N3O2/c22-17(15-5-6-15)19-9-12-21(18(23)16-7-8-16)14-13-20-10-3-1-2-4-11-20/h15-16H,1-14H2,(H,19,22)
InChIKeyWOKXLKOKWGSRMM-UHFFFAOYSA-N
XLogP1.63
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(azepan-1-yl)ethyl-(cyclopropanecarbonyl)amino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[2-(azepan-1-yl)ethyl-(cyclopropanecarbonyl)amino]ethyl]cyclopropanecarboxamide (CID 122158211) is N-[2-[2-(azepan-1-yl)ethyl-(cyclopropanecarbonyl)amino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[2-(azepan-1-yl)ethyl-(cyclopropanecarbonyl)amino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[2-(azepan-1-yl)ethyl-(cyclopropanecarbonyl)amino]ethyl]cyclopropanecarboxamide is O=C(NCCN(CCN1CCCCCC1)C(=O)C1CC1)C1CC1.
What is the InChIKey of N-[2-[2-(azepan-1-yl)ethyl-(cyclopropanecarbonyl)amino]ethyl]cyclopropanecarboxamide?
The InChIKey is WOKXLKOKWGSRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c22-17(15-5-6-15)19-9-12-21(18(23)16-7-8-16)14-13-20-10-3-1-2-4-11-20/h15-16H,1-14H2,(H,19,22).
What are the key properties of N-[2-[2-(azepan-1-yl)ethyl-(cyclopropanecarbonyl)amino]ethyl]cyclopropanecarboxamide?
N-[2-[2-(azepan-1-yl)ethyl-(cyclopropanecarbonyl)amino]ethyl]cyclopropanecarboxamide has a molecular weight of 321.47 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(azepan-1-yl)ethyl-(cyclopropanecarbonyl)amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 122158211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).