4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-methyl-4-oxobutanenitrile

C18H25N3O — CID 126826712

IUPAC4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-methyl-4-oxobutanenitrile
SMILESCC(CC#N)C(=O)N1CCCN(Cc2ccccc2)CC1C
InChIInChI=1S/C18H25N3O/c1-15(9-10-19)18(22)21-12-6-11-20(13-16(21)2)14-17-7-4-3-5-8-17/h3-5,7-8,15-16H,6,9,11-14H2,1-2H3
InChIKeyDUMAHOBKUGONLZ-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.66
Rot. Bonds4

About 4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-methyl-4-oxobutanenitrile

4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-methyl-4-oxobutanenitrile (PubChem CID 126826712) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-methyl-4-oxobutanenitrile.

Molecular Properties

Compound Name4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-methyl-4-oxobutanenitrile
PubChem CID126826712
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-methyl-4-oxobutanenitrile
SMILESCC(CC#N)C(=O)N1CCCN(Cc2ccccc2)CC1C
InChIInChI=1S/C18H25N3O/c1-15(9-10-19)18(22)21-12-6-11-20(13-16(21)2)14-17-7-4-3-5-8-17/h3-5,7-8,15-16H,6,9,11-14H2,1-2H3
InChIKeyDUMAHOBKUGONLZ-UHFFFAOYSA-N
XLogP2.66
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxo-N-phenylacetamide
CID 75467745
2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)acetic acid
CID 119137919
(E)-1-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-pyridin-4-ylprop-2-en-1-one
CID 75407691
[(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 95635280
4-benzyl-2-methyl-N-(5-propan-2-yl-1,2-oxazol-3-yl)-1,4-diazepane-1-carboxamide
CID 136528969
3-amino-1-(4-benzyl-2-methylpiperazin-1-yl)butan-1-one
CID 119884612
3-[(2R)-4-benzyl-2-methyl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
CID 95635367
4-benzyl-2-methyl-N-[2-oxo-2-(propylamino)ethyl]-1,4-diazepane-1-carboxamide
CID 136527494
[(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone
CID 100647026
[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222
(4-benzyl-2-methylpiperazin-1-yl)-phenylmethanone
CID 10708948
5-(4-benzyl-2-methyl-1,4-diazepane-1-carbonyl)thiophene-3-carboxamide
CID 136527442

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-methyl-4-oxobutanenitrile?
The IUPAC name of 4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-methyl-4-oxobutanenitrile (CID 126826712) is 4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-methyl-4-oxobutanenitrile.
What is the SMILES notation for 4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-methyl-4-oxobutanenitrile?
The canonical SMILES for 4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-methyl-4-oxobutanenitrile is CC(CC#N)C(=O)N1CCCN(Cc2ccccc2)CC1C.
What is the InChIKey of 4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-methyl-4-oxobutanenitrile?
The InChIKey is DUMAHOBKUGONLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-15(9-10-19)18(22)21-12-6-11-20(13-16(21)2)14-17-7-4-3-5-8-17/h3-5,7-8,15-16H,6,9,11-14H2,1-2H3.
What are the key properties of 4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-methyl-4-oxobutanenitrile?
4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-methyl-4-oxobutanenitrile has a molecular weight of 299.42 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-methyl-4-oxobutanenitrile is sourced from PubChem (CID 126826712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).