3-cyclobutyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide

C24H29N3O2 — CID 67161575

IUPAC3-cyclobutyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
SMILESCNC(=O)c1ccc(CNC(=O)c2ccc3c(c2)CCN(C2CCC2)CC3)cc1
InChIInChI=1S/C24H29N3O2/c1-25-23(28)19-7-5-17(6-8-19)16-26-24(29)21-10-9-18-11-13-27(22-3-2-4-22)14-12-20(18)15-21/h5-10,15,22H,2-4,11-14,16H2,1H3,(H,25,28)(H,26,29)
InChIKeySFDHEOZEIPNFEF-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.93
Rot. Bonds5

About 3-cyclobutyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide

3-cyclobutyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide (PubChem CID 67161575) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 3-cyclobutyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide.

Molecular Properties

Compound Name3-cyclobutyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
PubChem CID67161575
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name3-cyclobutyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
SMILESCNC(=O)c1ccc(CNC(=O)c2ccc3c(c2)CCN(C2CCC2)CC3)cc1
InChIInChI=1S/C24H29N3O2/c1-25-23(28)19-7-5-17(6-8-19)16-26-24(29)21-10-9-18-11-13-27(22-3-2-4-22)14-12-20(18)15-21/h5-10,15,22H,2-4,11-14,16H2,1H3,(H,25,28)(H,26,29)
InChIKeySFDHEOZEIPNFEF-UHFFFAOYSA-N
XLogP2.93
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide?
The IUPAC name of 3-cyclobutyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide (CID 67161575) is 3-cyclobutyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide.
What is the SMILES notation for 3-cyclobutyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide?
The canonical SMILES for 3-cyclobutyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide is CNC(=O)c1ccc(CNC(=O)c2ccc3c(c2)CCN(C2CCC2)CC3)cc1.
What is the InChIKey of 3-cyclobutyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide?
The InChIKey is SFDHEOZEIPNFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-25-23(28)19-7-5-17(6-8-19)16-26-24(29)21-10-9-18-11-13-27(22-3-2-4-22)14-12-20(18)15-21/h5-10,15,22H,2-4,11-14,16H2,1H3,(H,25,28)(H,26,29).
What are the key properties of 3-cyclobutyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide?
3-cyclobutyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide has a molecular weight of 391.52 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide is sourced from PubChem (CID 67161575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).