N-(cyclopropylmethyl)-1-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]piperidine-3-carboxamide

C21H36N4O3 — CID 87014329

IUPACN-(cyclopropylmethyl)-1-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]piperidine-3-carboxamide
SMILESO=C(CN1CCCC(C(=O)NCC2CC2)C1)NCCCN1CCCCCC1=O
InChIInChI=1S/C21H36N4O3/c26-19(22-10-5-13-25-12-3-1-2-7-20(25)27)16-24-11-4-6-18(15-24)21(28)23-14-17-8-9-17/h17-18H,1-16H2,(H,22,26)(H,23,28)
InChIKeyWCOVWYLODZBXLT-UHFFFAOYSA-N
MW392.54 g/mol
LogP1.13
Rot. Bonds9

About N-(cyclopropylmethyl)-1-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]piperidine-3-carboxamide

N-(cyclopropylmethyl)-1-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]piperidine-3-carboxamide (PubChem CID 87014329) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-1-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-1-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]piperidine-3-carboxamide
PubChem CID87014329
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC NameN-(cyclopropylmethyl)-1-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]piperidine-3-carboxamide
SMILESO=C(CN1CCCC(C(=O)NCC2CC2)C1)NCCCN1CCCCCC1=O
InChIInChI=1S/C21H36N4O3/c26-19(22-10-5-13-25-12-3-1-2-7-20(25)27)16-24-11-4-6-18(15-24)21(28)23-14-17-8-9-17/h17-18H,1-16H2,(H,22,26)(H,23,28)
InChIKeyWCOVWYLODZBXLT-UHFFFAOYSA-N
XLogP1.13
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-1-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]piperidine-3-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-1-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]piperidine-3-carboxamide (CID 87014329) is N-(cyclopropylmethyl)-1-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-1-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]piperidine-3-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-1-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]piperidine-3-carboxamide is O=C(CN1CCCC(C(=O)NCC2CC2)C1)NCCCN1CCCCCC1=O.
What is the InChIKey of N-(cyclopropylmethyl)-1-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]piperidine-3-carboxamide?
The InChIKey is WCOVWYLODZBXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c26-19(22-10-5-13-25-12-3-1-2-7-20(25)27)16-24-11-4-6-18(15-24)21(28)23-14-17-8-9-17/h17-18H,1-16H2,(H,22,26)(H,23,28).
What are the key properties of N-(cyclopropylmethyl)-1-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]piperidine-3-carboxamide?
N-(cyclopropylmethyl)-1-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]piperidine-3-carboxamide has a molecular weight of 392.54 g/mol, XLogP of 1.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-1-[2-oxo-2-[3-(2-oxoazepan-1-yl)propylamino]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 87014329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).