1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

C21H27N3O — CID 56918448

IUPAC1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
SMILESCOc1ccccc1/C=C/CN1CCCN(Cc2cccnc2)CC1
InChIInChI=1S/C21H27N3O/c1-25-21-10-3-2-8-20(21)9-5-12-23-13-6-14-24(16-15-23)18-19-7-4-11-22-17-19/h2-5,7-11,17H,6,12-16,18H2,1H3/b9-5+
InChIKeyQEYAZXGEWGHSGV-WEVVVXLNSA-N
MW337.47 g/mol
LogP3.31
Rot. Bonds6

About 1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane (PubChem CID 56918448) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
PubChem CID56918448
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
SMILESCOc1ccccc1/C=C/CN1CCCN(Cc2cccnc2)CC1
InChIInChI=1S/C21H27N3O/c1-25-21-10-3-2-8-20(21)9-5-12-23-13-6-14-24(16-15-23)18-19-7-4-11-22-17-19/h2-5,7-11,17H,6,12-16,18H2,1H3/b9-5+
InChIKeyQEYAZXGEWGHSGV-WEVVVXLNSA-N
XLogP3.31
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methoxyethyl)-8-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26146893
N-[[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-3-yl]methyl]pyridine-3-carboxamide
CID 45195444
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
(2,6-dimethoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 1112890
2-(2-methoxyphenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 110709120
6-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-yl]-N-methyl-2-pyridin-3-ylpyrimidin-4-amine
CID 92610436
N-[(1R)-1-[7-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
CID 25296487
N-[1-[7-[3-(2-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
CID 74417278
1-[(2R)-2-phenylpropyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
CID 95718209
4-[(2-chlorophenyl)methyl]-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,4-diazepan-5-one
CID 25290553
8-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinoline
CID 39756713
2-(5-fluoro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 72932556

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane (CID 56918448) is 1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane is COc1ccccc1/C=C/CN1CCCN(Cc2cccnc2)CC1.
What is the InChIKey of 1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane?
The InChIKey is QEYAZXGEWGHSGV-WEVVVXLNSA-N. The full InChI is InChI=1S/C21H27N3O/c1-25-21-10-3-2-8-20(21)9-5-12-23-13-6-14-24(16-15-23)18-19-7-4-11-22-17-19/h2-5,7-11,17H,6,12-16,18H2,1H3/b9-5+.
What are the key properties of 1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane?
1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane has a molecular weight of 337.47 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 56918448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).