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

C26H26ClN3O2 — CID 22716047

IUPACN-[4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
SMILESCNC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C26H26ClN3O2/c1-17-6-3-4-7-21(17)25(31)29-20-12-9-18(10-13-20)26(32)30-15-5-8-23(28-2)22-16-19(27)11-14-24(22)30/h3-4,6-7,9-14,16,23,28H,5,8,15H2,1-2H3,(H,29,31)
InChIKeyRGOBOPOBXHVHKO-UHFFFAOYSA-N
MW447.97 g/mol
LogP5.60
Rot. Bonds4

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

N-[4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide (PubChem CID 22716047) has the molecular formula C26H26ClN3O2 and a molecular weight of 447.97 g/mol. Its IUPAC name is N-[4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
PubChem CID22716047
Molecular FormulaC26H26ClN3O2
Molecular Weight447.97 g/mol
Exact Mass447.17
IUPAC NameN-[4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
SMILESCNC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccc(Cl)cc21
InChIInChI=1S/C26H26ClN3O2/c1-17-6-3-4-7-21(17)25(31)29-20-12-9-18(10-13-20)26(32)30-15-5-8-23(28-2)22-16-19(27)11-14-24(22)30/h3-4,6-7,9-14,16,23,28H,5,8,15H2,1-2H3,(H,29,31)
InChIKeyRGOBOPOBXHVHKO-UHFFFAOYSA-N
XLogP5.60
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.97
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide (CID 22716047) is N-[4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide is CNC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3C)cc2)c2ccc(Cl)cc21.
What is the InChIKey of N-[4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
The InChIKey is RGOBOPOBXHVHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2/c1-17-6-3-4-7-21(17)25(31)29-20-12-9-18(10-13-20)26(32)30-15-5-8-23(28-2)22-16-19(27)11-14-24(22)30/h3-4,6-7,9-14,16,23,28H,5,8,15H2,1-2H3,(H,29,31).
What are the key properties of N-[4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide?
N-[4-[7-chloro-5-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide has a molecular weight of 447.97 g/mol, XLogP of 5.60, 4 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-(methylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 22716047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).