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

C20H26N4O — CID 58277851

IUPAC3-cyclobutyl-N-[(1-methylimidazol-4-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
SMILESCn1cnc(CNC(=O)c2ccc3c(c2)CCN(C2CCC2)CC3)c1
InChIInChI=1S/C20H26N4O/c1-23-13-18(22-14-23)12-21-20(25)17-6-5-15-7-9-24(19-3-2-4-19)10-8-16(15)11-17/h5-6,11,13-14,19H,2-4,7-10,12H2,1H3,(H,21,25)
InChIKeyJIOIPCIXXIWMAA-UHFFFAOYSA-N
MW338.46 g/mol
LogP2.30
Rot. Bonds4

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

3-cyclobutyl-N-[(1-methylimidazol-4-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide (PubChem CID 58277851) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 3-cyclobutyl-N-[(1-methylimidazol-4-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide.

Molecular Properties

Compound Name3-cyclobutyl-N-[(1-methylimidazol-4-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
PubChem CID58277851
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name3-cyclobutyl-N-[(1-methylimidazol-4-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
SMILESCn1cnc(CNC(=O)c2ccc3c(c2)CCN(C2CCC2)CC3)c1
InChIInChI=1S/C20H26N4O/c1-23-13-18(22-14-23)12-21-20(25)17-6-5-15-7-9-24(19-3-2-4-19)10-8-16(15)11-17/h5-6,11,13-14,19H,2-4,7-10,12H2,1H3,(H,21,25)
InChIKeyJIOIPCIXXIWMAA-UHFFFAOYSA-N
XLogP2.30
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-N-[(1-methylimidazol-4-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide?
The IUPAC name of 3-cyclobutyl-N-[(1-methylimidazol-4-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide (CID 58277851) is 3-cyclobutyl-N-[(1-methylimidazol-4-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide.
What is the SMILES notation for 3-cyclobutyl-N-[(1-methylimidazol-4-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide?
The canonical SMILES for 3-cyclobutyl-N-[(1-methylimidazol-4-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide is Cn1cnc(CNC(=O)c2ccc3c(c2)CCN(C2CCC2)CC3)c1.
What is the InChIKey of 3-cyclobutyl-N-[(1-methylimidazol-4-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide?
The InChIKey is JIOIPCIXXIWMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-23-13-18(22-14-23)12-21-20(25)17-6-5-15-7-9-24(19-3-2-4-19)10-8-16(15)11-17/h5-6,11,13-14,19H,2-4,7-10,12H2,1H3,(H,21,25).
What are the key properties of 3-cyclobutyl-N-[(1-methylimidazol-4-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide?
3-cyclobutyl-N-[(1-methylimidazol-4-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide has a molecular weight of 338.46 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-N-[(1-methylimidazol-4-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide is sourced from PubChem (CID 58277851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).