N-[5-[5-(2-acetamidoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide

C28H29ClN4O4 — CID 22903516

IUPACN-[5-[5-(2-acetamidoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide
SMILESCC(=O)NCCOC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)nc2)c2ccc(Cl)cc21
InChIInChI=1S/C28H29ClN4O4/c1-18-6-3-4-7-22(18)27(35)32-26-12-9-20(17-31-26)28(36)33-14-5-8-25(37-15-13-30-19(2)34)23-16-21(29)10-11-24(23)33/h3-4,6-7,9-12,16-17,25H,5,8,13-15H2,1-2H3,(H,30,34)(H,31,32,35)
InChIKeyJRXZDIQQHJEHME-UHFFFAOYSA-N
MW521.02 g/mol
LogP4.93
Rot. Bonds7

About N-[5-[5-(2-acetamidoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide

N-[5-[5-(2-acetamidoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide (PubChem CID 22903516) has the molecular formula C28H29ClN4O4 and a molecular weight of 521.02 g/mol. Its IUPAC name is N-[5-[5-(2-acetamidoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[5-[5-(2-acetamidoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide
PubChem CID22903516
Molecular FormulaC28H29ClN4O4
Molecular Weight521.02 g/mol
Exact Mass520.19
IUPAC NameN-[5-[5-(2-acetamidoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide
SMILESCC(=O)NCCOC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)nc2)c2ccc(Cl)cc21
InChIInChI=1S/C28H29ClN4O4/c1-18-6-3-4-7-22(18)27(35)32-26-12-9-20(17-31-26)28(36)33-14-5-8-25(37-15-13-30-19(2)34)23-16-21(29)10-11-24(23)33/h3-4,6-7,9-12,16-17,25H,5,8,13-15H2,1-2H3,(H,30,34)(H,31,32,35)
InChIKeyJRXZDIQQHJEHME-UHFFFAOYSA-N
XLogP4.93
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.02
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(2-acetamidoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide?
The IUPAC name of N-[5-[5-(2-acetamidoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide (CID 22903516) is N-[5-[5-(2-acetamidoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide.
What is the SMILES notation for N-[5-[5-(2-acetamidoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide?
The canonical SMILES for N-[5-[5-(2-acetamidoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide is CC(=O)NCCOC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)nc2)c2ccc(Cl)cc21.
What is the InChIKey of N-[5-[5-(2-acetamidoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide?
The InChIKey is JRXZDIQQHJEHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O4/c1-18-6-3-4-7-22(18)27(35)32-26-12-9-20(17-31-26)28(36)33-14-5-8-25(37-15-13-30-19(2)34)23-16-21(29)10-11-24(23)33/h3-4,6-7,9-12,16-17,25H,5,8,13-15H2,1-2H3,(H,30,34)(H,31,32,35).
What are the key properties of N-[5-[5-(2-acetamidoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide?
N-[5-[5-(2-acetamidoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide has a molecular weight of 521.02 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(2-acetamidoethoxy)-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-2-methylbenzamide is sourced from PubChem (CID 22903516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).