3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(3,5-dimethylphenyl)piperazin-1-yl]prop-2-enamide

C33H49N3O4 — CID 70292742

IUPAC3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(3,5-dimethylphenyl)piperazin-1-yl]prop-2-enamide
SMILESCCCCCCCCCCOc1c(OC)cc(C=CC(=O)NN2CCN(c3cc(C)cc(C)c3)CC2)cc1OC
InChIInChI=1S/C33H49N3O4/c1-6-7-8-9-10-11-12-13-20-40-33-30(38-4)24-28(25-31(33)39-5)14-15-32(37)34-36-18-16-35(17-19-36)29-22-26(2)21-27(3)23-29/h14-15,21-25H,6-13,16-20H2,1-5H3,(H,34,37)
InChIKeySEWZAOZFIVSHKQ-UHFFFAOYSA-N
MW551.77 g/mol
LogP6.71
Rot. Bonds16

About 3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(3,5-dimethylphenyl)piperazin-1-yl]prop-2-enamide

3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(3,5-dimethylphenyl)piperazin-1-yl]prop-2-enamide (PubChem CID 70292742) has the molecular formula C33H49N3O4 and a molecular weight of 551.77 g/mol. Its IUPAC name is 3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(3,5-dimethylphenyl)piperazin-1-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(3,5-dimethylphenyl)piperazin-1-yl]prop-2-enamide
PubChem CID70292742
Molecular FormulaC33H49N3O4
Molecular Weight551.77 g/mol
Exact Mass551.37
IUPAC Name3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(3,5-dimethylphenyl)piperazin-1-yl]prop-2-enamide
SMILESCCCCCCCCCCOc1c(OC)cc(C=CC(=O)NN2CCN(c3cc(C)cc(C)c3)CC2)cc1OC
InChIInChI=1S/C33H49N3O4/c1-6-7-8-9-10-11-12-13-20-40-33-30(38-4)24-28(25-31(33)39-5)14-15-32(37)34-36-18-16-35(17-19-36)29-22-26(2)21-27(3)23-29/h14-15,21-25H,6-13,16-20H2,1-5H3,(H,34,37)
InChIKeySEWZAOZFIVSHKQ-UHFFFAOYSA-N
XLogP6.71
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.77
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(4-dodecoxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 70291817
3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(2-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 70291471
3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-[4-(3,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide
CID 70291607
3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 85358629
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9205539
N-(3,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4086044
N-decyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75211078
[2,6-dimethoxy-4-[3-oxo-3-(piperidin-1-ylamino)prop-1-enyl]phenyl] acetate
CID 154049010
(E)-3-[3,5-dimethoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide
CID 70292736
3,5-dimethoxy-4-octadecoxybenzoic acid
CID 70585475
4-hexoxy-3,5-dimethoxybenzoic acid
CID 10265785
(E)-N-butan-2-yl-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19172071

Frequently Asked Questions

What is the IUPAC name of 3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(3,5-dimethylphenyl)piperazin-1-yl]prop-2-enamide?
The IUPAC name of 3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(3,5-dimethylphenyl)piperazin-1-yl]prop-2-enamide (CID 70292742) is 3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(3,5-dimethylphenyl)piperazin-1-yl]prop-2-enamide.
What is the SMILES notation for 3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(3,5-dimethylphenyl)piperazin-1-yl]prop-2-enamide?
The canonical SMILES for 3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(3,5-dimethylphenyl)piperazin-1-yl]prop-2-enamide is CCCCCCCCCCOc1c(OC)cc(C=CC(=O)NN2CCN(c3cc(C)cc(C)c3)CC2)cc1OC.
What is the InChIKey of 3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(3,5-dimethylphenyl)piperazin-1-yl]prop-2-enamide?
The InChIKey is SEWZAOZFIVSHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O4/c1-6-7-8-9-10-11-12-13-20-40-33-30(38-4)24-28(25-31(33)39-5)14-15-32(37)34-36-18-16-35(17-19-36)29-22-26(2)21-27(3)23-29/h14-15,21-25H,6-13,16-20H2,1-5H3,(H,34,37).
What are the key properties of 3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(3,5-dimethylphenyl)piperazin-1-yl]prop-2-enamide?
3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(3,5-dimethylphenyl)piperazin-1-yl]prop-2-enamide has a molecular weight of 551.77 g/mol, XLogP of 6.71, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(3,5-dimethylphenyl)piperazin-1-yl]prop-2-enamide is sourced from PubChem (CID 70292742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).