N-acetylacetamide;benzoic acid;(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

C22H27ClN2O4 — CID 159143728

IUPACN-acetylacetamide;benzoic acid;(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCC(=O)NC(C)=O.C[C@H]1CNCCc2ccc(Cl)cc21.O=C(O)c1ccccc1
InChIInChI=1S/C11H14ClN.C7H6O2.C4H7NO2/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9;8-7(9)6-4-2-1-3-5-6;1-3(6)5-4(2)7/h2-3,6,8,13H,4-5,7H2,1H3;1-5H,(H,8,9);1-2H3,(H,5,6,7)/t8-;;/m0../s1
InChIKeyKIKNVEPHVFMBHM-JZGIKJSDSA-N
MW418.92 g/mol
LogP3.64
Rot. Bonds1

About N-acetylacetamide;benzoic acid;(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

N-acetylacetamide;benzoic acid;(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 159143728) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is N-acetylacetamide;benzoic acid;(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound NameN-acetylacetamide;benzoic acid;(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID159143728
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC NameN-acetylacetamide;benzoic acid;(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCC(=O)NC(C)=O.C[C@H]1CNCCc2ccc(Cl)cc21.O=C(O)c1ccccc1
InChIInChI=1S/C11H14ClN.C7H6O2.C4H7NO2/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9;8-7(9)6-4-2-1-3-5-6;1-3(6)5-4(2)7/h2-3,6,8,13H,4-5,7H2,1H3;1-5H,(H,8,9);1-2H3,(H,5,6,7)/t8-;;/m0../s1
InChIKeyKIKNVEPHVFMBHM-JZGIKJSDSA-N
XLogP3.64
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-acetylacetamide;benzoic acid;(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine with MolForge

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Launch Full Analysis

Related Compounds

7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 10465263
(5S)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 23652278
(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane
CID 143007161
(5S)-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxylic acid
CID 91212770
(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrate;hydrochloride
CID 11658859
(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrate;dihydrochloride
CID 66613234
benzoic acid;(5R)-3,7-dichloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrate
CID 161121270
bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine);(2S)-2-hydroxybutanedioic acid
CID 56848951
(5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-phenylmethanone;hydrochloride
CID 69248812
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;bis((5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine)
CID 56925143
N-benzyl-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide
CID 11300878
5-methyl-7-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 11310932

Frequently Asked Questions

What is the IUPAC name of N-acetylacetamide;benzoic acid;(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of N-acetylacetamide;benzoic acid;(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 159143728) is N-acetylacetamide;benzoic acid;(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for N-acetylacetamide;benzoic acid;(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for N-acetylacetamide;benzoic acid;(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is CC(=O)NC(C)=O.C[C@H]1CNCCc2ccc(Cl)cc21.O=C(O)c1ccccc1.
What is the InChIKey of N-acetylacetamide;benzoic acid;(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is KIKNVEPHVFMBHM-JZGIKJSDSA-N. The full InChI is InChI=1S/C11H14ClN.C7H6O2.C4H7NO2/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9;8-7(9)6-4-2-1-3-5-6;1-3(6)5-4(2)7/h2-3,6,8,13H,4-5,7H2,1H3;1-5H,(H,8,9);1-2H3,(H,5,6,7)/t8-;;/m0../s1.
What are the key properties of N-acetylacetamide;benzoic acid;(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
N-acetylacetamide;benzoic acid;(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 418.92 g/mol, XLogP of 3.64, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetylacetamide;benzoic acid;(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 159143728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).