N-[4-[2-[3-(2-ethylpiperidin-1-yl)propylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide

C29H40N4O2 — CID 50791553

IUPACN-[4-[2-[3-(2-ethylpiperidin-1-yl)propylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
SMILESCCC1CCCCN1CCCNC(=O)Cc1ccc(NC(=O)N2CCCCc3ccccc32)cc1
InChIInChI=1S/C29H40N4O2/c1-2-26-12-6-7-19-32(26)20-9-18-30-28(34)22-23-14-16-25(17-15-23)31-29(35)33-21-8-5-11-24-10-3-4-13-27(24)33/h3-4,10,13-17,26H,2,5-9,11-12,18-22H2,1H3,(H,30,34)(H,31,35)
InChIKeyAOCPFBJNKKZTSM-UHFFFAOYSA-N
MW476.67 g/mol
LogP5.37
Rot. Bonds8

About N-[4-[2-[3-(2-ethylpiperidin-1-yl)propylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide

N-[4-[2-[3-(2-ethylpiperidin-1-yl)propylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide (PubChem CID 50791553) has the molecular formula C29H40N4O2 and a molecular weight of 476.67 g/mol. Its IUPAC name is N-[4-[2-[3-(2-ethylpiperidin-1-yl)propylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[3-(2-ethylpiperidin-1-yl)propylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
PubChem CID50791553
Molecular FormulaC29H40N4O2
Molecular Weight476.67 g/mol
Exact Mass476.32
IUPAC NameN-[4-[2-[3-(2-ethylpiperidin-1-yl)propylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
SMILESCCC1CCCCN1CCCNC(=O)Cc1ccc(NC(=O)N2CCCCc3ccccc32)cc1
InChIInChI=1S/C29H40N4O2/c1-2-26-12-6-7-19-32(26)20-9-18-30-28(34)22-23-14-16-25(17-15-23)31-29(35)33-21-8-5-11-24-10-3-4-13-27(24)33/h3-4,10,13-17,26H,2,5-9,11-12,18-22H2,1H3,(H,30,34)(H,31,35)
InChIKeyAOCPFBJNKKZTSM-UHFFFAOYSA-N
XLogP5.37
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.67
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-[2-[3-(2-ethylpiperidin-1-yl)propylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The IUPAC name of N-[4-[2-[3-(2-ethylpiperidin-1-yl)propylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide (CID 50791553) is N-[4-[2-[3-(2-ethylpiperidin-1-yl)propylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide.
What is the SMILES notation for N-[4-[2-[3-(2-ethylpiperidin-1-yl)propylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The canonical SMILES for N-[4-[2-[3-(2-ethylpiperidin-1-yl)propylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide is CCC1CCCCN1CCCNC(=O)Cc1ccc(NC(=O)N2CCCCc3ccccc32)cc1.
What is the InChIKey of N-[4-[2-[3-(2-ethylpiperidin-1-yl)propylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
The InChIKey is AOCPFBJNKKZTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O2/c1-2-26-12-6-7-19-32(26)20-9-18-30-28(34)22-23-14-16-25(17-15-23)31-29(35)33-21-8-5-11-24-10-3-4-13-27(24)33/h3-4,10,13-17,26H,2,5-9,11-12,18-22H2,1H3,(H,30,34)(H,31,35).
What are the key properties of N-[4-[2-[3-(2-ethylpiperidin-1-yl)propylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?
N-[4-[2-[3-(2-ethylpiperidin-1-yl)propylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide has a molecular weight of 476.67 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-(2-ethylpiperidin-1-yl)propylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide is sourced from PubChem (CID 50791553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).