cyclobutyl-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone

C19H26N2O — CID 171335990

IUPACcyclobutyl-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCC1)N1CCCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C19H26N2O/c22-19(18-10-4-11-18)21-14-6-13-20(15-16-21)12-5-9-17-7-2-1-3-8-17/h1-3,5,7-9,18H,4,6,10-16H2
InChIKeySVBMZHDUYMGDKA-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.03
Rot. Bonds4

About cyclobutyl-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone

cyclobutyl-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone (PubChem CID 171335990) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is cyclobutyl-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone
PubChem CID171335990
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC Namecyclobutyl-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCC1)N1CCCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C19H26N2O/c22-19(18-10-4-11-18)21-14-6-13-20(15-16-21)12-5-9-17-7-2-1-3-8-17/h1-3,5,7-9,18H,4,6,10-16H2
InChIKeySVBMZHDUYMGDKA-UHFFFAOYSA-N
XLogP3.03
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6038045
4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-propylcyclohexane-1-carboxamide
CID 109144322
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(pyrazine-2-carbonyl)piperidin-3-yl]methanone
CID 1031784
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
1-[(E)-3-phenylprop-2-enyl]azepane
CID 10867670
1-methyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 110687297
(1R,2S,3S,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124764073
(1S,2R,3S,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99720180
1-(azepan-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 109030031
(5S)-1-(2-phenylethyl)-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]piperidin-2-one
CID 25295167
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
CID 92647324
(1S,6R)-6-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 6979724

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclobutyl-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone (CID 171335990) is cyclobutyl-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclobutyl-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone is O=C(C1CCC1)N1CCCN(CC=Cc2ccccc2)CC1.
What is the InChIKey of cyclobutyl-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is SVBMZHDUYMGDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O/c22-19(18-10-4-11-18)21-14-6-13-20(15-16-21)12-5-9-17-7-2-1-3-8-17/h1-3,5,7-9,18H,4,6,10-16H2.
What are the key properties of cyclobutyl-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone?
cyclobutyl-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 298.43 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 171335990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).