(E)-1-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-pyridin-4-ylprop-2-en-1-one

C21H25N3O — CID 75407691

IUPAC(E)-1-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-pyridin-4-ylprop-2-en-1-one
SMILESCC1CN(Cc2ccccc2)CCCN1C(=O)/C=C/c1ccncc1
InChIInChI=1S/C21H25N3O/c1-18-16-23(17-20-6-3-2-4-7-20)14-5-15-24(18)21(25)9-8-19-10-12-22-13-11-19/h2-4,6-13,18H,5,14-17H2,1H3/b9-8+
InChIKeyRHFOZEKTCMDBOH-CMDGGOBGSA-N
MW335.45 g/mol
LogP3.22
Rot. Bonds4

About (E)-1-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-pyridin-4-ylprop-2-en-1-one

(E)-1-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-pyridin-4-ylprop-2-en-1-one (PubChem CID 75407691) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is (E)-1-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-pyridin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-pyridin-4-ylprop-2-en-1-one
PubChem CID75407691
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name(E)-1-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-pyridin-4-ylprop-2-en-1-one
SMILESCC1CN(Cc2ccccc2)CCCN1C(=O)/C=C/c1ccncc1
InChIInChI=1S/C21H25N3O/c1-18-16-23(17-20-6-3-2-4-7-20)14-5-15-24(18)21(25)9-8-19-10-12-22-13-11-19/h2-4,6-13,18H,5,14-17H2,1H3/b9-8+
InChIKeyRHFOZEKTCMDBOH-CMDGGOBGSA-N
XLogP3.22
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-pyridin-4-ylprop-2-en-1-one with MolForge

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Related Compounds

[(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone
CID 100647026
4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-methyl-4-oxobutanenitrile
CID 126826712
2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxo-N-phenylacetamide
CID 75467745
[(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 95635280
2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)acetic acid
CID 119137919
(4-benzyl-2-methyl-1,4-diazepan-1-yl)-[5-(hydroxymethyl)furan-3-yl]methanone
CID 126824447
[(3S)-1-benzylpiperidin-3-yl]-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 98763268
4-benzyl-2-methyl-N-[2-oxo-2-(propylamino)ethyl]-1,4-diazepane-1-carboxamide
CID 136527494
3-[(2R)-4-benzyl-2-methyl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
CID 95635367
3-[2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 136527409
[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222
(4-benzyl-2-methylpiperazin-1-yl)-phenylmethanone
CID 10708948

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-pyridin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-pyridin-4-ylprop-2-en-1-one (CID 75407691) is (E)-1-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-pyridin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-pyridin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-pyridin-4-ylprop-2-en-1-one is CC1CN(Cc2ccccc2)CCCN1C(=O)/C=C/c1ccncc1.
What is the InChIKey of (E)-1-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-pyridin-4-ylprop-2-en-1-one?
The InChIKey is RHFOZEKTCMDBOH-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H25N3O/c1-18-16-23(17-20-6-3-2-4-7-20)14-5-15-24(18)21(25)9-8-19-10-12-22-13-11-19/h2-4,6-13,18H,5,14-17H2,1H3/b9-8+.
What are the key properties of (E)-1-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-pyridin-4-ylprop-2-en-1-one?
(E)-1-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-pyridin-4-ylprop-2-en-1-one has a molecular weight of 335.45 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-pyridin-4-ylprop-2-en-1-one is sourced from PubChem (CID 75407691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).