N-[4-[5-(2-amino-2-oxoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-chlorobenzamide

C27H25Cl2N3O5 — CID 18917221

IUPACN-[4-[5-(2-amino-2-oxoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-chlorobenzamide
SMILESCOC1=C(C=CC(=C1)NC(=O)C2=CC=CC=C2Cl)C(=O)N3CCCC(C4=C3C=CC(=C4)Cl)OCC(=O)N
InChIInChI=1S/C27H25Cl2N3O5/c1-36-24-14-17(31-26(34)18-5-2-3-6-21(18)29)9-10-19(24)27(35)32-12-4-7-23(37-15-25(30)33)20-13-16(28)8-11-22(20)32/h2-3,5-6,8-11,13-14,23H,4,7,12,15H2,1H3,(H2,30,33)(H,31,34)
InChIKeyKWTVXSLYDVZDEF-UHFFFAOYSA-N
MW542.40 g/mol
LogP4.10
Rot. Bonds7

About N-[4-[5-(2-amino-2-oxoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-chlorobenzamide

N-[4-[5-(2-amino-2-oxoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-chlorobenzamide (PubChem CID 18917221) has the molecular formula C27H25Cl2N3O5 and a molecular weight of 542.40 g/mol. Its IUPAC name is N-[4-[5-(2-amino-2-oxoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[4-[5-(2-amino-2-oxoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-chlorobenzamide
PubChem CID18917221
Molecular FormulaC27H25Cl2N3O5
Molecular Weight542.40 g/mol
Exact Mass541.12
IUPAC NameN-[4-[5-(2-amino-2-oxoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-chlorobenzamide
SMILESCOC1=C(C=CC(=C1)NC(=O)C2=CC=CC=C2Cl)C(=O)N3CCCC(C4=C3C=CC(=C4)Cl)OCC(=O)N
InChIInChI=1S/C27H25Cl2N3O5/c1-36-24-14-17(31-26(34)18-5-2-3-6-21(18)29)9-10-19(24)27(35)32-12-4-7-23(37-15-25(30)33)20-13-16(28)8-11-22(20)32/h2-3,5-6,8-11,13-14,23H,4,7,12,15H2,1H3,(H2,30,33)(H,31,34)
InChIKeyKWTVXSLYDVZDEF-UHFFFAOYSA-N
XLogP4.10
TPSA111.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity817

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.40
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Cloxacepride
CID 68859
5-Hydroxy-7-chloro-1-[2-methoxy-4-(2-methylbenzoylamino)benzoyl]-2,3,4,5-tetrahydro-1H-benzazepine
CID 18917417
N-[4-(7-Chloro-2,3,4,5-tetrahydro-benzo[b]azepine-1-carbonyl)-3-methyl-phenyl]-2-o-tolyloxy-acetamide
CID 44357890
N-[4-(4-benzhydrylpiperazine-1-carbonyl)-2-chloro-5-methoxyphenyl]-2-(4-chlorophenoxy)acetamide
CID 13140672
N-[2-chloro-5-methoxy-4-(4-methylpiperazine-1-carbonyl)phenyl]-2-(4-chlorophenoxy)acetamide
CID 13140673
N-[2-chloro-5-methoxy-4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]-2-(4-chlorophenoxy)acetamide
CID 13140671
N-[2-chloro-4-(4-iminopiperazin-4-ium-1-carbonyl)-5-methoxyphenyl]-2-(4-chlorophenoxy)acetamide
CID 44266829
5-chloro-4-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide;hydrochloride
CID 54581844
5-chloro-N-[2-(diethylamino)ethyl]-4-[[2-(4-fluorophenoxy)acetyl]amino]-2-methoxybenzamide;hydrochloride
CID 54583782
4-[[2,2-bis(4-chlorophenoxy)acetyl]amino]-5-chloro-N-[2-(diethylamino)ethyl]-2-methoxybenzamide;hydrochloride
CID 54583785
5-chloro-N-[2-(diethylamino)ethyl]-2-methoxy-4-[(2-phenoxyacetyl)amino]benzamide;hydrochloride
CID 54583786
5-chloro-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-[2-(diethylamino)ethyl]-2-methoxybenzamide;hydrochloride
CID 54584765

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(2-amino-2-oxoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-chlorobenzamide?
The IUPAC name of N-[4-[5-(2-amino-2-oxoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-chlorobenzamide (CID 18917221) is N-[4-[5-(2-amino-2-oxoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-chlorobenzamide.
What is the SMILES notation for N-[4-[5-(2-amino-2-oxoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-chlorobenzamide?
The canonical SMILES for N-[4-[5-(2-amino-2-oxoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-chlorobenzamide is COC1=C(C=CC(=C1)NC(=O)C2=CC=CC=C2Cl)C(=O)N3CCCC(C4=C3C=CC(=C4)Cl)OCC(=O)N.
What is the InChIKey of N-[4-[5-(2-amino-2-oxoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-chlorobenzamide?
The InChIKey is KWTVXSLYDVZDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3O5/c1-36-24-14-17(31-26(34)18-5-2-3-6-21(18)29)9-10-19(24)27(35)32-12-4-7-23(37-15-25(30)33)20-13-16(28)8-11-22(20)32/h2-3,5-6,8-11,13-14,23H,4,7,12,15H2,1H3,(H2,30,33)(H,31,34).
What are the key properties of N-[4-[5-(2-amino-2-oxoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-chlorobenzamide?
N-[4-[5-(2-amino-2-oxoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-chlorobenzamide has a molecular weight of 542.40 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(2-amino-2-oxoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-chlorobenzamide is sourced from PubChem (CID 18917221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).