(3-prop-2-enoxyphenyl)-(4-propyl-1,4-diazepan-1-yl)methanone

C18H26N2O2 — CID 131950145

IUPAC(3-prop-2-enoxyphenyl)-(4-propyl-1,4-diazepan-1-yl)methanone
SMILESC=CCOc1cccc(C(=O)N2CCCN(CCC)CC2)c1
InChIInChI=1S/C18H26N2O2/c1-3-9-19-10-6-11-20(13-12-19)18(21)16-7-5-8-17(15-16)22-14-4-2/h4-5,7-8,15H,2-3,6,9-14H2,1H3
InChIKeyFJUHNKPQNNBMBZ-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.81
Rot. Bonds6

About (3-prop-2-enoxyphenyl)-(4-propyl-1,4-diazepan-1-yl)methanone

(3-prop-2-enoxyphenyl)-(4-propyl-1,4-diazepan-1-yl)methanone (PubChem CID 131950145) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (3-prop-2-enoxyphenyl)-(4-propyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-prop-2-enoxyphenyl)-(4-propyl-1,4-diazepan-1-yl)methanone
PubChem CID131950145
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name(3-prop-2-enoxyphenyl)-(4-propyl-1,4-diazepan-1-yl)methanone
SMILESC=CCOc1cccc(C(=O)N2CCCN(CCC)CC2)c1
InChIInChI=1S/C18H26N2O2/c1-3-9-19-10-6-11-20(13-12-19)18(21)16-7-5-8-17(15-16)22-14-4-2/h4-5,7-8,15H,2-3,6,9-14H2,1H3
InChIKeyFJUHNKPQNNBMBZ-UHFFFAOYSA-N
XLogP2.81
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.81
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-methylpiperidin-1-yl)-(3-prop-2-enoxyphenyl)methanone
CID 2993266
3-(4-propylpiperazine-1-carbonyl)benzoic acid
CID 43452662
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
[3-(4-fluoroanilino)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
CID 24817113
7-methyl-3-(3-prop-2-enoxybenzoyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 56743339
(3-fluorophenyl)-[4-[2-(3-methylphenoxy)ethyl]-1,4-diazepan-1-yl]methanone
CID 78850559
(2,6-dimethylmorpholin-4-yl)-(3-prop-2-enoxyphenyl)methanone
CID 2993576
3-(4-propylpiperazine-1-carbonyl)benzenecarbothioamide
CID 24689662
(3-ethoxyphenyl)-[4-[2-(1H-indol-3-yl)ethyl]-1,4-diazepan-1-yl]methanone;formic acid
CID 154914291
(3-ethoxyphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 2970382
[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
CID 156607304
(6-methyl-3-pyridinyl)-(4-propyl-1,4-diazepan-1-yl)methanone
CID 56822431

Frequently Asked Questions

What is the IUPAC name of (3-prop-2-enoxyphenyl)-(4-propyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (3-prop-2-enoxyphenyl)-(4-propyl-1,4-diazepan-1-yl)methanone (CID 131950145) is (3-prop-2-enoxyphenyl)-(4-propyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (3-prop-2-enoxyphenyl)-(4-propyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (3-prop-2-enoxyphenyl)-(4-propyl-1,4-diazepan-1-yl)methanone is C=CCOc1cccc(C(=O)N2CCCN(CCC)CC2)c1.
What is the InChIKey of (3-prop-2-enoxyphenyl)-(4-propyl-1,4-diazepan-1-yl)methanone?
The InChIKey is FJUHNKPQNNBMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-3-9-19-10-6-11-20(13-12-19)18(21)16-7-5-8-17(15-16)22-14-4-2/h4-5,7-8,15H,2-3,6,9-14H2,1H3.
What are the key properties of (3-prop-2-enoxyphenyl)-(4-propyl-1,4-diazepan-1-yl)methanone?
(3-prop-2-enoxyphenyl)-(4-propyl-1,4-diazepan-1-yl)methanone has a molecular weight of 302.42 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-prop-2-enoxyphenyl)-(4-propyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 131950145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).