N-[4-[7-chloro-5-[methyl(prop-2-enyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide

C29H30ClN3O2 — CID 44520891

IUPACN-[4-[7-chloro-5-[methyl(prop-2-enyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
SMILESC=CCN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C29H30ClN3O2/c1-4-17-32(3)26-10-7-18-33(27-16-13-22(30)19-25(26)27)29(35)21-11-14-23(15-12-21)31-28(34)24-9-6-5-8-20(24)2/h4-6,8-9,11-16,19,26H,1,7,10,17-18H2,2-3H3,(H,31,34)
InChIKeyZYVQPUIRRQVYOK-UHFFFAOYSA-N
MW488.03 g/mol
LogP6.50
Rot. Bonds6

About N-[4-[7-chloro-5-[methyl(prop-2-enyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide

N-[4-[7-chloro-5-[methyl(prop-2-enyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide (PubChem CID 44520891) has the molecular formula C29H30ClN3O2 and a molecular weight of 488.03 g/mol. Its IUPAC name is N-[4-[7-chloro-5-[methyl(prop-2-enyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[7-chloro-5-[methyl(prop-2-enyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
PubChem CID44520891
Molecular FormulaC29H30ClN3O2
Molecular Weight488.03 g/mol
Exact Mass487.20
IUPAC NameN-[4-[7-chloro-5-[methyl(prop-2-enyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
SMILESC=CCN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C29H30ClN3O2/c1-4-17-32(3)26-10-7-18-33(27-16-13-22(30)19-25(26)27)29(35)21-11-14-23(15-12-21)31-28(34)24-9-6-5-8-20(24)2/h4-6,8-9,11-16,19,26H,1,7,10,17-18H2,2-3H3,(H,31,34)
InChIKeyZYVQPUIRRQVYOK-UHFFFAOYSA-N
XLogP6.50
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.03
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[7-chloro-5-[methyl(prop-2-enyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[7-chloro-5-[methyl(prop-2-enyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide (CID 44520891) is N-[4-[7-chloro-5-[methyl(prop-2-enyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[7-chloro-5-[methyl(prop-2-enyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[7-chloro-5-[methyl(prop-2-enyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide is C=CCN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccc(Cl)cc21.
What is the InChIKey of N-[4-[7-chloro-5-[methyl(prop-2-enyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The InChIKey is ZYVQPUIRRQVYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O2/c1-4-17-32(3)26-10-7-18-33(27-16-13-22(30)19-25(26)27)29(35)21-11-14-23(15-12-21)31-28(34)24-9-6-5-8-20(24)2/h4-6,8-9,11-16,19,26H,1,7,10,17-18H2,2-3H3,(H,31,34).
What are the key properties of N-[4-[7-chloro-5-[methyl(prop-2-enyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
N-[4-[7-chloro-5-[methyl(prop-2-enyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide has a molecular weight of 488.03 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-chloro-5-[methyl(prop-2-enyl)amino]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 44520891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).