N-[4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide

C26H34N4O2 — CID 92707737

About N-[4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide

N-[4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide (PubChem CID 92707737) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is N-[4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
• PubChem CID: 92707737
• Molecular Formula: C26H34N4O2
• Molecular Weight: 434.58 g/mol
• Exact Mass: 434.27
• IUPAC Name: N-[4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
• SMILES: CCN1CCC[C@H]1CNC(=O)Cc1ccc(NC(=O)N2CCCCc3ccccc32)cc1
• InChI: InChI=1S/C26H34N4O2/c1-2-29-16-7-10-23(29)19-27-25(31)18-20-12-14-22(15-13-20)28-26(32)30-17-6-5-9-21-8-3-4-11-24(21)30/h3-4,8,11-15,23H,2,5-7,9-10,16-19H2,1H3,(H,27,31)(H,28,32)/t23-/m0/s1
• InChIKey: WFWLKRLQRPCPBC-QHCPKHFHSA-N
• XLogP: 4.20
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.58
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?

The IUPAC name of N-[4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide (CID 92707737) is N-[4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide.

What is the SMILES notation for N-[4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?

The canonical SMILES for N-[4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide is CCN1CCC[C@H]1CNC(=O)Cc1ccc(NC(=O)N2CCCCc3ccccc32)cc1.

What is the InChIKey of N-[4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?

The InChIKey is WFWLKRLQRPCPBC-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-2-29-16-7-10-23(29)19-27-25(31)18-20-12-14-22(15-13-20)28-26(32)30-17-6-5-9-21-8-3-4-11-24(21)30/h3-4,8,11-15,23H,2,5-7,9-10,16-19H2,1H3,(H,27,31)(H,28,32)/t23-/m0/s1.

What are the key properties of N-[4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide?

N-[4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide has a molecular weight of 434.58 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide is sourced from PubChem (CID 92707737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).