(4-methoxyphenyl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone

C16H22N2O2 — CID 95750047

IUPAC(4-methoxyphenyl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
SMILESC=CCN1CCCN(C(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C16H22N2O2/c1-3-9-17-10-4-11-18(13-12-17)16(19)14-5-7-15(20-2)8-6-14/h3,5-8H,1,4,9-13H2,2H3
InChIKeyQSFBCOFCPOSNHT-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.03
Rot. Bonds4

About (4-methoxyphenyl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone

(4-methoxyphenyl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone (PubChem CID 95750047) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (4-methoxyphenyl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
PubChem CID95750047
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(4-methoxyphenyl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
SMILESC=CCN1CCCN(C(=O)c2ccc(OC)cc2)CC1
InChIInChI=1S/C16H22N2O2/c1-3-9-17-10-4-11-18(13-12-17)16(19)14-5-7-15(20-2)8-6-14/h3,5-8H,1,4,9-13H2,2H3
InChIKeyQSFBCOFCPOSNHT-UHFFFAOYSA-N
XLogP2.03
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-prop-2-enyl-1,4-diazepan-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 95750013
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
(4-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467901
naphthalen-2-yl-(4-prop-2-enylpiperazin-1-yl)methanone
CID 17108671
1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,4-diazepane
CID 51075596
(4-methoxyphenyl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 18152974
2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-phenylethanone
CID 110366218
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone
CID 46067858
2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
CID 28705312
[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110798483

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (4-methoxyphenyl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone (CID 95750047) is (4-methoxyphenyl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (4-methoxyphenyl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (4-methoxyphenyl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone is C=CCN1CCCN(C(=O)c2ccc(OC)cc2)CC1.
What is the InChIKey of (4-methoxyphenyl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
The InChIKey is QSFBCOFCPOSNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-9-17-10-4-11-18(13-12-17)16(19)14-5-7-15(20-2)8-6-14/h3,5-8H,1,4,9-13H2,2H3.
What are the key properties of (4-methoxyphenyl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone?
(4-methoxyphenyl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone has a molecular weight of 274.36 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 95750047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).