N-(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)-2-(2,4-dimethylanilino)acetamide

C27H29N3O2 — CID 67673411

IUPACN-(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)-2-(2,4-dimethylanilino)acetamide
SMILESCc1ccc(NCC(=O)NC2CCCc3ccccc3N2C(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C27H29N3O2/c1-19-15-16-23(20(2)17-19)28-18-26(31)29-25-14-8-12-21-9-6-7-13-24(21)30(25)27(32)22-10-4-3-5-11-22/h3-7,9-11,13,15-17,25,28H,8,12,14,18H2,1-2H3,(H,29,31)
InChIKeyJOKHOBHCLUAHRT-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.84
Rot. Bonds5

About N-(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)-2-(2,4-dimethylanilino)acetamide

N-(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)-2-(2,4-dimethylanilino)acetamide (PubChem CID 67673411) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)-2-(2,4-dimethylanilino)acetamide.

Molecular Properties

Compound NameN-(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)-2-(2,4-dimethylanilino)acetamide
PubChem CID67673411
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC NameN-(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)-2-(2,4-dimethylanilino)acetamide
SMILESCc1ccc(NCC(=O)NC2CCCc3ccccc3N2C(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C27H29N3O2/c1-19-15-16-23(20(2)17-19)28-18-26(31)29-25-14-8-12-21-9-6-7-13-24(21)30(25)27(32)22-10-4-3-5-11-22/h3-7,9-11,13,15-17,25,28H,8,12,14,18H2,1-2H3,(H,29,31)
InChIKeyJOKHOBHCLUAHRT-UHFFFAOYSA-N
XLogP4.84
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)-2-(2,4-dimethylanilino)acetamide?
The IUPAC name of N-(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)-2-(2,4-dimethylanilino)acetamide (CID 67673411) is N-(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)-2-(2,4-dimethylanilino)acetamide.
What is the SMILES notation for N-(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)-2-(2,4-dimethylanilino)acetamide?
The canonical SMILES for N-(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)-2-(2,4-dimethylanilino)acetamide is Cc1ccc(NCC(=O)NC2CCCc3ccccc3N2C(=O)c2ccccc2)c(C)c1.
What is the InChIKey of N-(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)-2-(2,4-dimethylanilino)acetamide?
The InChIKey is JOKHOBHCLUAHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-19-15-16-23(20(2)17-19)28-18-26(31)29-25-14-8-12-21-9-6-7-13-24(21)30(25)27(32)22-10-4-3-5-11-22/h3-7,9-11,13,15-17,25,28H,8,12,14,18H2,1-2H3,(H,29,31).
What are the key properties of N-(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)-2-(2,4-dimethylanilino)acetamide?
N-(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)-2-(2,4-dimethylanilino)acetamide has a molecular weight of 427.55 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzoyl-2,3,4,5-tetrahydro-1-benzazepin-2-yl)-2-(2,4-dimethylanilino)acetamide is sourced from PubChem (CID 67673411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).