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

C28H28ClN3O2 — CID 44520890

IUPACN-[4-[7-chloro-5-(prop-2-enylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
SMILESC=CCNC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C28H28ClN3O2/c1-3-16-30-25-9-6-17-32(26-15-12-21(29)18-24(25)26)28(34)20-10-13-22(14-11-20)31-27(33)23-8-5-4-7-19(23)2/h3-5,7-8,10-15,18,25,30H,1,6,9,16-17H2,2H3,(H,31,33)
InChIKeyVCWFFSIHQLCFHS-UHFFFAOYSA-N
MW474.00 g/mol
LogP6.16
Rot. Bonds6

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

N-[4-[7-chloro-5-(prop-2-enylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide (PubChem CID 44520890) has the molecular formula C28H28ClN3O2 and a molecular weight of 474.00 g/mol. Its IUPAC name is N-[4-[7-chloro-5-(prop-2-enylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[7-chloro-5-(prop-2-enylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
PubChem CID44520890
Molecular FormulaC28H28ClN3O2
Molecular Weight474.00 g/mol
Exact Mass473.19
IUPAC NameN-[4-[7-chloro-5-(prop-2-enylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
SMILESC=CCNC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C28H28ClN3O2/c1-3-16-30-25-9-6-17-32(26-15-12-21(29)18-24(25)26)28(34)20-10-13-22(14-11-20)31-27(33)23-8-5-4-7-19(23)2/h3-5,7-8,10-15,18,25,30H,1,6,9,16-17H2,2H3,(H,31,33)
InChIKeyVCWFFSIHQLCFHS-UHFFFAOYSA-N
XLogP6.16
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.00
LogP ≤ 56.16
H-Bond Donors ≤ 52
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-(prop-2-enylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[7-chloro-5-(prop-2-enylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide (CID 44520890) is N-[4-[7-chloro-5-(prop-2-enylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[7-chloro-5-(prop-2-enylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[7-chloro-5-(prop-2-enylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide is C=CCNC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccc(Cl)cc21.
What is the InChIKey of N-[4-[7-chloro-5-(prop-2-enylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The InChIKey is VCWFFSIHQLCFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O2/c1-3-16-30-25-9-6-17-32(26-15-12-21(29)18-24(25)26)28(34)20-10-13-22(14-11-20)31-27(33)23-8-5-4-7-19(23)2/h3-5,7-8,10-15,18,25,30H,1,6,9,16-17H2,2H3,(H,31,33).
What are the key properties of N-[4-[7-chloro-5-(prop-2-enylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
N-[4-[7-chloro-5-(prop-2-enylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide has a molecular weight of 474.00 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-chloro-5-(prop-2-enylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 44520890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).