(4-prop-2-enyl-1,4-diazepan-1-yl)-(3,4,5-trimethoxyphenyl)methanone

C18H26N2O4 — CID 95750013

IUPAC(4-prop-2-enyl-1,4-diazepan-1-yl)-(3,4,5-trimethoxyphenyl)methanone
SMILESC=CCN1CCCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C18H26N2O4/c1-5-7-19-8-6-9-20(11-10-19)18(21)14-12-15(22-2)17(24-4)16(13-14)23-3/h5,12-13H,1,6-11H2,2-4H3
InChIKeyOIYCPOIHYQQXTJ-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.05
Rot. Bonds6

About (4-prop-2-enyl-1,4-diazepan-1-yl)-(3,4,5-trimethoxyphenyl)methanone

(4-prop-2-enyl-1,4-diazepan-1-yl)-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 95750013) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is (4-prop-2-enyl-1,4-diazepan-1-yl)-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name(4-prop-2-enyl-1,4-diazepan-1-yl)-(3,4,5-trimethoxyphenyl)methanone
PubChem CID95750013
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name(4-prop-2-enyl-1,4-diazepan-1-yl)-(3,4,5-trimethoxyphenyl)methanone
SMILESC=CCN1CCCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C18H26N2O4/c1-5-7-19-8-6-9-20(11-10-19)18(21)14-12-15(22-2)17(24-4)16(13-14)23-3/h5,12-13H,1,6-11H2,2-4H3
InChIKeyOIYCPOIHYQQXTJ-UHFFFAOYSA-N
XLogP2.05
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95750047
2-methyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796841
3-methoxy-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544150
2-ethyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108544146
cyclopropyl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797012
N-propan-2-yl-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]acetamide
CID 18156802
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
(3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 55556525
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116488
(1,5-dimethylpyrazol-3-yl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 91945365
(3,4-dimethoxy-5-prop-2-enylphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562615
3-(4-benzoyl-1,4-diazepan-1-yl)propyl 3,4,5-trimethoxybenzoate
CID 50944048

Frequently Asked Questions

What is the IUPAC name of (4-prop-2-enyl-1,4-diazepan-1-yl)-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of (4-prop-2-enyl-1,4-diazepan-1-yl)-(3,4,5-trimethoxyphenyl)methanone (CID 95750013) is (4-prop-2-enyl-1,4-diazepan-1-yl)-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for (4-prop-2-enyl-1,4-diazepan-1-yl)-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for (4-prop-2-enyl-1,4-diazepan-1-yl)-(3,4,5-trimethoxyphenyl)methanone is C=CCN1CCCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1.
What is the InChIKey of (4-prop-2-enyl-1,4-diazepan-1-yl)-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is OIYCPOIHYQQXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-5-7-19-8-6-9-20(11-10-19)18(21)14-12-15(22-2)17(24-4)16(13-14)23-3/h5,12-13H,1,6-11H2,2-4H3.
What are the key properties of (4-prop-2-enyl-1,4-diazepan-1-yl)-(3,4,5-trimethoxyphenyl)methanone?
(4-prop-2-enyl-1,4-diazepan-1-yl)-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 334.42 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-prop-2-enyl-1,4-diazepan-1-yl)-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 95750013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).