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

C29H30ClN3O2 — CID 10601045

IUPAC2-chloro-N-[4-(5-piperidin-1-yl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCCC(N3CCCCC3)c3ccccc32)cc1)c1ccccc1Cl
InChIInChI=1S/C29H30ClN3O2/c30-25-11-4-2-9-23(25)28(34)31-22-16-14-21(15-17-22)29(35)33-20-8-13-26(32-18-6-1-7-19-32)24-10-3-5-12-27(24)33/h2-5,9-12,14-17,26H,1,6-8,13,18-20H2,(H,31,34)
InChIKeyPMSNZJVELGXKFG-UHFFFAOYSA-N
MW488.03 g/mol
LogP6.56
Rot. Bonds4

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

2-chloro-N-[4-(5-piperidin-1-yl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide (PubChem CID 10601045) has the molecular formula C29H30ClN3O2 and a molecular weight of 488.03 g/mol. Its IUPAC name is 2-chloro-N-[4-(5-piperidin-1-yl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(5-piperidin-1-yl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
PubChem CID10601045
Molecular FormulaC29H30ClN3O2
Molecular Weight488.03 g/mol
Exact Mass487.20
IUPAC Name2-chloro-N-[4-(5-piperidin-1-yl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCCC(N3CCCCC3)c3ccccc32)cc1)c1ccccc1Cl
InChIInChI=1S/C29H30ClN3O2/c30-25-11-4-2-9-23(25)28(34)31-22-16-14-21(15-17-22)29(35)33-20-8-13-26(32-18-6-1-7-19-32)24-10-3-5-12-27(24)33/h2-5,9-12,14-17,26H,1,6-8,13,18-20H2,(H,31,34)
InChIKeyPMSNZJVELGXKFG-UHFFFAOYSA-N
XLogP6.56
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.03
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(5-piperidin-1-yl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide?
The IUPAC name of 2-chloro-N-[4-(5-piperidin-1-yl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide (CID 10601045) is 2-chloro-N-[4-(5-piperidin-1-yl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-(5-piperidin-1-yl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-(5-piperidin-1-yl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide is O=C(Nc1ccc(C(=O)N2CCCC(N3CCCCC3)c3ccccc32)cc1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[4-(5-piperidin-1-yl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide?
The InChIKey is PMSNZJVELGXKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O2/c30-25-11-4-2-9-23(25)28(34)31-22-16-14-21(15-17-22)29(35)33-20-8-13-26(32-18-6-1-7-19-32)24-10-3-5-12-27(24)33/h2-5,9-12,14-17,26H,1,6-8,13,18-20H2,(H,31,34).
What are the key properties of 2-chloro-N-[4-(5-piperidin-1-yl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide?
2-chloro-N-[4-(5-piperidin-1-yl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide has a molecular weight of 488.03 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(5-piperidin-1-yl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 10601045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).