(2S)-2-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylpropanamide

C28H31N3O2 — CID 95345101

IUPAC(2S)-2-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylpropanamide
SMILESCCc1ccccc1NC(=O)CN(C)C(=O)[C@H](C)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C28H31N3O2/c1-4-21-11-7-10-16-26(21)29-27(32)19-30(3)28(33)20(2)31-17-22-12-5-8-14-24(22)25-15-9-6-13-23(25)18-31/h5-16,20H,4,17-19H2,1-3H3,(H,29,32)/t20-/m0/s1
InChIKeyLGQINFNKHNLSMQ-FQEVSTJZSA-N
MW441.58 g/mol
LogP4.72
Rot. Bonds6

About (2S)-2-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylpropanamide

(2S)-2-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylpropanamide (PubChem CID 95345101) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is (2S)-2-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylpropanamide
PubChem CID95345101
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Name(2S)-2-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylpropanamide
SMILESCCc1ccccc1NC(=O)CN(C)C(=O)[C@H](C)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C28H31N3O2/c1-4-21-11-7-10-16-26(21)29-27(32)19-30(3)28(33)20(2)31-17-22-12-5-8-14-24(22)25-15-9-6-13-23(25)18-31/h5-16,20H,4,17-19H2,1-3H3,(H,29,32)/t20-/m0/s1
InChIKeyLGQINFNKHNLSMQ-FQEVSTJZSA-N
XLogP4.72
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2-ethylanilino)-2-oxoethyl]-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpropanamide
CID 86843186
1-[(2S)-1-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-N-methylpiperidine-4-carboxamide
CID 42542888
N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]propanamide
CID 78825915
(2R)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 25360218
2-[2-(dimethylamino)ethylsulfanyl]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylpropanamide
CID 71856374
2-amino-N-[2-(2-ethylanilino)-2-oxoethyl]-3-methoxy-N-methylpropanamide
CID 120983235
2-[(2-chlorophenyl)methyl-methylamino]-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylpropanamide
CID 55439456
N-(2-ethylphenyl)-2-[3-hydroxybutyl(methyl)amino]acetamide
CID 111488425
N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51175223
N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]propanamide
CID 24573425
(2R)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]propanamide
CID 98539892
N-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-2-(4-propylanilino)propanamide
CID 112799196

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylpropanamide?
The IUPAC name of (2S)-2-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylpropanamide (CID 95345101) is (2S)-2-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylpropanamide?
The canonical SMILES for (2S)-2-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylpropanamide is CCc1ccccc1NC(=O)CN(C)C(=O)[C@H](C)N1Cc2ccccc2-c2ccccc2C1.
What is the InChIKey of (2S)-2-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylpropanamide?
The InChIKey is LGQINFNKHNLSMQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-4-21-11-7-10-16-26(21)29-27(32)19-30(3)28(33)20(2)31-17-22-12-5-8-14-24(22)25-15-9-6-13-23(25)18-31/h5-16,20H,4,17-19H2,1-3H3,(H,29,32)/t20-/m0/s1.
What are the key properties of (2S)-2-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylpropanamide?
(2S)-2-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylpropanamide has a molecular weight of 441.58 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylpropanamide is sourced from PubChem (CID 95345101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).