3-cyclobutyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide

C29H38Cl2N4O — CID 44529549

IUPAC3-cyclobutyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)CCN(C1CCC1)CC2
InChIInChI=1S/C29H38Cl2N4O/c30-26-7-4-8-27(28(26)31)35-19-17-33(18-20-35)14-2-1-13-32-29(36)24-10-9-22-11-15-34(25-5-3-6-25)16-12-23(22)21-24/h4,7-10,21,25H,1-3,5-6,11-20H2,(H,32,36)
InChIKeyQUZADQLTRKINEQ-UHFFFAOYSA-N
MW529.56 g/mol
LogP5.28
Rot. Bonds8

About 3-cyclobutyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide

3-cyclobutyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide (PubChem CID 44529549) has the molecular formula C29H38Cl2N4O and a molecular weight of 529.56 g/mol. Its IUPAC name is 3-cyclobutyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide.

Molecular Properties

Compound Name3-cyclobutyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
PubChem CID44529549
Molecular FormulaC29H38Cl2N4O
Molecular Weight529.56 g/mol
Exact Mass528.24
IUPAC Name3-cyclobutyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)CCN(C1CCC1)CC2
InChIInChI=1S/C29H38Cl2N4O/c30-26-7-4-8-27(28(26)31)35-19-17-33(18-20-35)14-2-1-13-32-29(36)24-10-9-22-11-15-34(25-5-3-6-25)16-12-23(22)21-24/h4,7-10,21,25H,1-3,5-6,11-20H2,(H,32,36)
InChIKeyQUZADQLTRKINEQ-UHFFFAOYSA-N
XLogP5.28
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-cyclobutyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide?
The IUPAC name of 3-cyclobutyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide (CID 44529549) is 3-cyclobutyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide.
What is the SMILES notation for 3-cyclobutyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide?
The canonical SMILES for 3-cyclobutyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide is O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)CCN(C1CCC1)CC2.
What is the InChIKey of 3-cyclobutyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide?
The InChIKey is QUZADQLTRKINEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38Cl2N4O/c30-26-7-4-8-27(28(26)31)35-19-17-33(18-20-35)14-2-1-13-32-29(36)24-10-9-22-11-15-34(25-5-3-6-25)16-12-23(22)21-24/h4,7-10,21,25H,1-3,5-6,11-20H2,(H,32,36).
What are the key properties of 3-cyclobutyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide?
3-cyclobutyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide has a molecular weight of 529.56 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide is sourced from PubChem (CID 44529549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).