2-[4-(acetamidomethyl)anilino]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide

C28H30N4O3 — CID 139795648

IUPAC2-[4-(acetamidomethyl)anilino]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide
SMILESCC(=O)NCc1ccc(NCC(=O)Nc2ccc(C(=O)N3CCCCc4ccccc43)cc2)cc1
InChIInChI=1S/C28H30N4O3/c1-20(33)29-18-21-9-13-24(14-10-21)30-19-27(34)31-25-15-11-23(12-16-25)28(35)32-17-5-4-7-22-6-2-3-8-26(22)32/h2-3,6,8-16,30H,4-5,7,17-19H2,1H3,(H,29,33)(H,31,34)
InChIKeyNXAJAOLPYIKWNN-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.36
Rot. Bonds7

About 2-[4-(acetamidomethyl)anilino]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide

2-[4-(acetamidomethyl)anilino]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide (PubChem CID 139795648) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-[4-(acetamidomethyl)anilino]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(acetamidomethyl)anilino]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide
PubChem CID139795648
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name2-[4-(acetamidomethyl)anilino]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide
SMILESCC(=O)NCc1ccc(NCC(=O)Nc2ccc(C(=O)N3CCCCc4ccccc43)cc2)cc1
InChIInChI=1S/C28H30N4O3/c1-20(33)29-18-21-9-13-24(14-10-21)30-19-27(34)31-25-15-11-23(12-16-25)28(35)32-17-5-4-7-22-6-2-3-8-26(22)32/h2-3,6,8-16,30H,4-5,7,17-19H2,1H3,(H,29,33)(H,31,34)
InChIKeyNXAJAOLPYIKWNN-UHFFFAOYSA-N
XLogP4.36
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[4-(acetamidomethyl)anilino]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide with MolForge

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Related Compounds

2-(4-methylanilino)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide
CID 19608007
2-(cyclohexylamino)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide
CID 19608252
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18157994
N-(4-acetamidophenyl)-4-(2,3-dihydroindole-1-carbonyl)benzamide
CID 109049557
2-tert-butylsulfanyl-N-[4-(2,3-dihydroindole-1-carbonyl)phenyl]acetamide
CID 60608468
2-(4-acetylanilino)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 9080074
N-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20943913
4-(3,4-dihydro-2H-quinoline-1-carbonyl)-N-[(3-methylphenyl)methyl]benzamide
CID 109046889
[4-(chloromethyl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 43333292
[4-(4-benzylanilino)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 171678806
(4-aminophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 10587836
(4-phenylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 67839485

Frequently Asked Questions

What is the IUPAC name of 2-[4-(acetamidomethyl)anilino]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide?
The IUPAC name of 2-[4-(acetamidomethyl)anilino]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide (CID 139795648) is 2-[4-(acetamidomethyl)anilino]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(acetamidomethyl)anilino]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(acetamidomethyl)anilino]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide is CC(=O)NCc1ccc(NCC(=O)Nc2ccc(C(=O)N3CCCCc4ccccc43)cc2)cc1.
What is the InChIKey of 2-[4-(acetamidomethyl)anilino]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide?
The InChIKey is NXAJAOLPYIKWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-20(33)29-18-21-9-13-24(14-10-21)30-19-27(34)31-25-15-11-23(12-16-25)28(35)32-17-5-4-7-22-6-2-3-8-26(22)32/h2-3,6,8-16,30H,4-5,7,17-19H2,1H3,(H,29,33)(H,31,34).
What are the key properties of 2-[4-(acetamidomethyl)anilino]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide?
2-[4-(acetamidomethyl)anilino]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide has a molecular weight of 470.57 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(acetamidomethyl)anilino]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide is sourced from PubChem (CID 139795648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).