N-[4-[2-[2-(4-acetylpiperazin-1-yl)ethyl]-7-chloro-2-methyl-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide

C34H39ClN4O3 — CID 67646231

IUPACN-[4-[2-[2-(4-acetylpiperazin-1-yl)ethyl]-7-chloro-2-methyl-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
SMILESCC(=O)N1CCN(CCC2(C)CCCc3cc(Cl)ccc3N2C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)CC1
InChIInChI=1S/C34H39ClN4O3/c1-24-7-4-5-9-30(24)32(41)36-29-13-10-26(11-14-29)33(42)39-31-15-12-28(35)23-27(31)8-6-16-34(39,3)17-18-37-19-21-38(22-20-37)25(2)40/h4-5,7,9-15,23H,6,8,16-22H2,1-3H3,(H,36,41)
InChIKeyKWFBGWJMOHZYDG-UHFFFAOYSA-N
MW587.16 g/mol
LogP6.20
Rot. Bonds6

About N-[4-[2-[2-(4-acetylpiperazin-1-yl)ethyl]-7-chloro-2-methyl-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide

N-[4-[2-[2-(4-acetylpiperazin-1-yl)ethyl]-7-chloro-2-methyl-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide (PubChem CID 67646231) has the molecular formula C34H39ClN4O3 and a molecular weight of 587.16 g/mol. Its IUPAC name is N-[4-[2-[2-(4-acetylpiperazin-1-yl)ethyl]-7-chloro-2-methyl-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[2-[2-(4-acetylpiperazin-1-yl)ethyl]-7-chloro-2-methyl-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
PubChem CID67646231
Molecular FormulaC34H39ClN4O3
Molecular Weight587.16 g/mol
Exact Mass586.27
IUPAC NameN-[4-[2-[2-(4-acetylpiperazin-1-yl)ethyl]-7-chloro-2-methyl-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
SMILESCC(=O)N1CCN(CCC2(C)CCCc3cc(Cl)ccc3N2C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)CC1
InChIInChI=1S/C34H39ClN4O3/c1-24-7-4-5-9-30(24)32(41)36-29-13-10-26(11-14-29)33(42)39-31-15-12-28(35)23-27(31)8-6-16-34(39,3)17-18-37-19-21-38(22-20-37)25(2)40/h4-5,7,9-15,23H,6,8,16-22H2,1-3H3,(H,36,41)
InChIKeyKWFBGWJMOHZYDG-UHFFFAOYSA-N
XLogP6.20
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.16
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2,7-dichloro-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 67646604
N-[4-[(5R)-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 176507654
N-[4-[5-[2-(4-acetylpiperazin-1-yl)ethoxy]-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide
CID 19795901
2-chloro-N-[4-[7-chloro-2-methoxy-2-(2-pyridin-4-ylsulfanylethoxy)-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]benzamide
CID 67644727
2-methyl-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 17123959
N-[4-[7-chloro-2-methyl-5-(2-oxo-2-piperazin-1-ylethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide;hydrochloride
CID 67645440
N-[4-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-methoxyphenyl]-2-methylbenzamide;hydrochloride
CID 142634292
N-[4-[6-chloro-4-(methylamino)-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]-2-methylbenzamide
CID 57135530
N-[4-(5,5-dimethyl-3,4-dihydro-2H-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide
CID 70067704
N-[4-(2-chloro-6,11-dihydrobenzo[c][1]benzazepine-5-carbonyl)phenyl]-2,4-dimethylbenzamide
CID 67624769
N-[5-(7-chloro-5-methylidene-3,4-dihydro-2H-1-benzazepine-1-carbonyl)-2-pyridinyl]-2-methylbenzamide
CID 22903466
2-(2-chlorophenyl)-N-[4-(2,2-dimethyl-4,5-dihydro-3H-1-benzazepine-1-carbonyl)phenyl]acetamide
CID 70060646

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(4-acetylpiperazin-1-yl)ethyl]-7-chloro-2-methyl-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[2-[2-(4-acetylpiperazin-1-yl)ethyl]-7-chloro-2-methyl-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide (CID 67646231) is N-[4-[2-[2-(4-acetylpiperazin-1-yl)ethyl]-7-chloro-2-methyl-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[2-[2-(4-acetylpiperazin-1-yl)ethyl]-7-chloro-2-methyl-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[2-[2-(4-acetylpiperazin-1-yl)ethyl]-7-chloro-2-methyl-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide is CC(=O)N1CCN(CCC2(C)CCCc3cc(Cl)ccc3N2C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)CC1.
What is the InChIKey of N-[4-[2-[2-(4-acetylpiperazin-1-yl)ethyl]-7-chloro-2-methyl-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The InChIKey is KWFBGWJMOHZYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN4O3/c1-24-7-4-5-9-30(24)32(41)36-29-13-10-26(11-14-29)33(42)39-31-15-12-28(35)23-27(31)8-6-16-34(39,3)17-18-37-19-21-38(22-20-37)25(2)40/h4-5,7,9-15,23H,6,8,16-22H2,1-3H3,(H,36,41).
What are the key properties of N-[4-[2-[2-(4-acetylpiperazin-1-yl)ethyl]-7-chloro-2-methyl-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
N-[4-[2-[2-(4-acetylpiperazin-1-yl)ethyl]-7-chloro-2-methyl-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide has a molecular weight of 587.16 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(4-acetylpiperazin-1-yl)ethyl]-7-chloro-2-methyl-4,5-dihydro-3H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 67646231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).