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

C30H35N3O4 — CID 70291607

IUPAC3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-[4-(3,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)NN2CCN(c3ccc(C)c(C)c3)CC2)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C30H35N3O4/c1-22-10-12-26(18-23(22)2)32-14-16-33(17-15-32)31-29(34)13-11-25-19-27(35-3)30(28(20-25)36-4)37-21-24-8-6-5-7-9-24/h5-13,18-20H,14-17,21H2,1-4H3,(H,31,34)
InChIKeyLQZXEJVVLRLTSG-UHFFFAOYSA-N
MW501.63 g/mol
LogP4.77
Rot. Bonds9

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

3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-[4-(3,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide (PubChem CID 70291607) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is 3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-[4-(3,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-[4-(3,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide
PubChem CID70291607
Molecular FormulaC30H35N3O4
Molecular Weight501.63 g/mol
Exact Mass501.26
IUPAC Name3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-[4-(3,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide
SMILESCOc1cc(C=CC(=O)NN2CCN(c3ccc(C)c(C)c3)CC2)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C30H35N3O4/c1-22-10-12-26(18-23(22)2)32-14-16-33(17-15-32)31-29(34)13-11-25-19-27(35-3)30(28(20-25)36-4)37-21-24-8-6-5-7-9-24/h5-13,18-20H,14-17,21H2,1-4H3,(H,31,34)
InChIKeyLQZXEJVVLRLTSG-UHFFFAOYSA-N
XLogP4.77
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(2-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 70291471
3-(4-decoxy-3,5-dimethoxyphenyl)-N-[4-(3,5-dimethylphenyl)piperazin-1-yl]prop-2-enamide
CID 70292742
(E)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 11811804
(E)-N-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(4-dodecoxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 70291817
(E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enehydrazide
CID 91684963
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78775496
(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
(1E,6E)-1,7-bis(3,5-dimethoxy-4-phenylmethoxyphenyl)-4-(1,3-dithiol-2-ylidene)hepta-1,6-diene-3,5-dione
CID 162372493
(E)-N'-(2-phenylacetyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enehydrazide
CID 24637532
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 164610772
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 3521503
methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684947

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-[4-(3,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide?
The IUPAC name of 3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-[4-(3,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide (CID 70291607) is 3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-[4-(3,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide.
What is the SMILES notation for 3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-[4-(3,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide?
The canonical SMILES for 3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-[4-(3,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide is COc1cc(C=CC(=O)NN2CCN(c3ccc(C)c(C)c3)CC2)cc(OC)c1OCc1ccccc1.
What is the InChIKey of 3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-[4-(3,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide?
The InChIKey is LQZXEJVVLRLTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-22-10-12-26(18-23(22)2)32-14-16-33(17-15-32)31-29(34)13-11-25-19-27(35-3)30(28(20-25)36-4)37-21-24-8-6-5-7-9-24/h5-13,18-20H,14-17,21H2,1-4H3,(H,31,34).
What are the key properties of 3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-[4-(3,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide?
3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-[4-(3,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide has a molecular weight of 501.63 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-[4-(3,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide is sourced from PubChem (CID 70291607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).