2-chloro-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide

C24H21ClN2O2 — CID 10835094

IUPAC2-chloro-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1)c1ccccc1Cl
InChIInChI=1S/C24H21ClN2O2/c25-21-10-3-2-9-20(21)23(28)26-19-14-12-18(13-15-19)24(29)27-16-6-5-8-17-7-1-4-11-22(17)27/h1-4,7,9-15H,5-6,8,16H2,(H,26,28)
InChIKeyQUQHQJDHXYDFHI-UHFFFAOYSA-N
MW404.90 g/mol
LogP5.58
Rot. Bonds3

About 2-chloro-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide

2-chloro-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide (PubChem CID 10835094) has the molecular formula C24H21ClN2O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is 2-chloro-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
PubChem CID10835094
Molecular FormulaC24H21ClN2O2
Molecular Weight404.90 g/mol
Exact Mass404.13
IUPAC Name2-chloro-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1)c1ccccc1Cl
InChIInChI=1S/C24H21ClN2O2/c25-21-10-3-2-9-20(21)23(28)26-19-14-12-18(13-15-19)24(29)27-16-6-5-8-17-7-1-4-11-22(17)27/h1-4,7,9-15H,5-6,8,16H2,(H,26,28)
InChIKeyQUQHQJDHXYDFHI-UHFFFAOYSA-N
XLogP5.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.90
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide?
The IUPAC name of 2-chloro-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide (CID 10835094) is 2-chloro-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide is O=C(Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide?
The InChIKey is QUQHQJDHXYDFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O2/c25-21-10-3-2-9-20(21)23(28)26-19-14-12-18(13-15-19)24(29)27-16-6-5-8-17-7-1-4-11-22(17)27/h1-4,7,9-15H,5-6,8,16H2,(H,26,28).
What are the key properties of 2-chloro-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide?
2-chloro-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide has a molecular weight of 404.90 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 10835094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).