3-cyclohexyl-N-(1-methyl-2-oxo-5-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide

C22H31N3O2 — CID 18969043

IUPAC3-cyclohexyl-N-(1-methyl-2-oxo-5-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide
SMILESCC(C)C1=NC(NC(=O)CCC2CCCCC2)C(=O)N(C)c2ccccc21
InChIInChI=1S/C22H31N3O2/c1-15(2)20-17-11-7-8-12-18(17)25(3)22(27)21(24-20)23-19(26)14-13-16-9-5-4-6-10-16/h7-8,11-12,15-16,21H,4-6,9-10,13-14H2,1-3H3,(H,23,26)
InChIKeyCEAHWDWAYKHGQO-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.91
Rot. Bonds5

About 3-cyclohexyl-N-(1-methyl-2-oxo-5-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide

3-cyclohexyl-N-(1-methyl-2-oxo-5-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide (PubChem CID 18969043) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 3-cyclohexyl-N-(1-methyl-2-oxo-5-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-(1-methyl-2-oxo-5-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide
PubChem CID18969043
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name3-cyclohexyl-N-(1-methyl-2-oxo-5-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide
SMILESCC(C)C1=NC(NC(=O)CCC2CCCCC2)C(=O)N(C)c2ccccc21
InChIInChI=1S/C22H31N3O2/c1-15(2)20-17-11-7-8-12-18(17)25(3)22(27)21(24-20)23-19(26)14-13-16-9-5-4-6-10-16/h7-8,11-12,15-16,21H,4-6,9-10,13-14H2,1-3H3,(H,23,26)
InChIKeyCEAHWDWAYKHGQO-UHFFFAOYSA-N
XLogP3.91
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-(1-methyl-2-oxo-5-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide?
The IUPAC name of 3-cyclohexyl-N-(1-methyl-2-oxo-5-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide (CID 18969043) is 3-cyclohexyl-N-(1-methyl-2-oxo-5-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide.
What is the SMILES notation for 3-cyclohexyl-N-(1-methyl-2-oxo-5-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide?
The canonical SMILES for 3-cyclohexyl-N-(1-methyl-2-oxo-5-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide is CC(C)C1=NC(NC(=O)CCC2CCCCC2)C(=O)N(C)c2ccccc21.
What is the InChIKey of 3-cyclohexyl-N-(1-methyl-2-oxo-5-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide?
The InChIKey is CEAHWDWAYKHGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-15(2)20-17-11-7-8-12-18(17)25(3)22(27)21(24-20)23-19(26)14-13-16-9-5-4-6-10-16/h7-8,11-12,15-16,21H,4-6,9-10,13-14H2,1-3H3,(H,23,26).
What are the key properties of 3-cyclohexyl-N-(1-methyl-2-oxo-5-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide?
3-cyclohexyl-N-(1-methyl-2-oxo-5-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide has a molecular weight of 369.51 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-(1-methyl-2-oxo-5-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide is sourced from PubChem (CID 18969043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).