N-[3-(3,4-dimethoxyphenyl)propyl]-4-prop-2-enoxybenzamide

C21H25NO4 — CID 48586947

IUPACN-[3-(3,4-dimethoxyphenyl)propyl]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)NCCCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H25NO4/c1-4-14-26-18-10-8-17(9-11-18)21(23)22-13-5-6-16-7-12-19(24-2)20(15-16)25-3/h4,7-12,15H,1,5-6,13-14H2,2-3H3,(H,22,23)
InChIKeyCKKIWEDPXDUPOL-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.63
Rot. Bonds10

About N-[3-(3,4-dimethoxyphenyl)propyl]-4-prop-2-enoxybenzamide

N-[3-(3,4-dimethoxyphenyl)propyl]-4-prop-2-enoxybenzamide (PubChem CID 48586947) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is N-[3-(3,4-dimethoxyphenyl)propyl]-4-prop-2-enoxybenzamide.

Molecular Properties

Compound NameN-[3-(3,4-dimethoxyphenyl)propyl]-4-prop-2-enoxybenzamide
PubChem CID48586947
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC NameN-[3-(3,4-dimethoxyphenyl)propyl]-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)NCCCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H25NO4/c1-4-14-26-18-10-8-17(9-11-18)21(23)22-13-5-6-16-7-12-19(24-2)20(15-16)25-3/h4,7-12,15H,1,5-6,13-14H2,2-3H3,(H,22,23)
InChIKeyCKKIWEDPXDUPOL-UHFFFAOYSA-N
XLogP3.63
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,4-dimethoxyphenyl)propyl]-3,4-dimethoxybenzamide
CID 14118389
3-methoxy-N-(3-phenylpropyl)-4-prop-2-enoxybenzamide
CID 27647355
N-[3-(3,4-dimethoxyphenyl)propyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 86847757
3-methoxy-N-[2-(4-propan-2-yloxyphenyl)ethyl]-4-prop-2-enoxybenzamide
CID 33159433
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(phenoxymethyl)benzamide
CID 26733446
3-methoxy-N-[2-(methylamino)ethyl]-4-prop-2-enoxybenzamide;hydrochloride
CID 119503473
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-prop-2-enoxybenzamide
CID 54785453
4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide;hydrochloride
CID 119263813
N-[3-(3,4-dimethoxyphenyl)propyl]-3-(methanesulfonamido)-4-methylbenzamide
CID 48599378
N-[3-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 48586348
N-[3-(3,4-dimethoxyphenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 95091650
N-[(E)-pent-3-enyl]-4-prop-2-enoxybenzamide
CID 115627677

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dimethoxyphenyl)propyl]-4-prop-2-enoxybenzamide?
The IUPAC name of N-[3-(3,4-dimethoxyphenyl)propyl]-4-prop-2-enoxybenzamide (CID 48586947) is N-[3-(3,4-dimethoxyphenyl)propyl]-4-prop-2-enoxybenzamide.
What is the SMILES notation for N-[3-(3,4-dimethoxyphenyl)propyl]-4-prop-2-enoxybenzamide?
The canonical SMILES for N-[3-(3,4-dimethoxyphenyl)propyl]-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)NCCCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of N-[3-(3,4-dimethoxyphenyl)propyl]-4-prop-2-enoxybenzamide?
The InChIKey is CKKIWEDPXDUPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-4-14-26-18-10-8-17(9-11-18)21(23)22-13-5-6-16-7-12-19(24-2)20(15-16)25-3/h4,7-12,15H,1,5-6,13-14H2,2-3H3,(H,22,23).
What are the key properties of N-[3-(3,4-dimethoxyphenyl)propyl]-4-prop-2-enoxybenzamide?
N-[3-(3,4-dimethoxyphenyl)propyl]-4-prop-2-enoxybenzamide has a molecular weight of 355.43 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dimethoxyphenyl)propyl]-4-prop-2-enoxybenzamide is sourced from PubChem (CID 48586947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).