3-(3,4-dimethoxyphenyl)-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide

C21H25NO3 — CID 808594

IUPAC3-(3,4-dimethoxyphenyl)-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)N[C@H](C)CCc2ccccc2)cc1OC
InChIInChI=1S/C21H25NO3/c1-16(9-10-17-7-5-4-6-8-17)22-21(23)14-12-18-11-13-19(24-2)20(15-18)25-3/h4-8,11-16H,9-10H2,1-3H3,(H,22,23)/t16-/m1/s1
InChIKeyHRMRAISLQHPIGQ-MRXNPFEDSA-N
MW339.44 g/mol
LogP3.85
Rot. Bonds8

About 3-(3,4-dimethoxyphenyl)-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide (PubChem CID 808594) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide
PubChem CID808594
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide
SMILESCOc1ccc(C=CC(=O)N[C@H](C)CCc2ccccc2)cc1OC
InChIInChI=1S/C21H25NO3/c1-16(9-10-17-7-5-4-6-8-17)22-21(23)14-12-18-11-13-19(24-2)20(15-18)25-3/h4-8,11-16H,9-10H2,1-3H3,(H,22,23)/t16-/m1/s1
InChIKeyHRMRAISLQHPIGQ-MRXNPFEDSA-N
XLogP3.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 3145412
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 912474
3-(3,4-dimethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 912467
(E)-3-(4-bromophenyl)-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide
CID 1001333
(E)-3-(3-chlorophenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 6241128
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(4-phenylbutan-2-yl)propanamide
CID 51157915
(E)-3-[4-(difluoromethoxy)phenyl]-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide
CID 7958328
(E)-3-(3,4-dimethoxyphenyl)-N-heptan-4-ylprop-2-enamide
CID 57331077
(E)-N-benzyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 8713243
N-butan-2-yl-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 2789629
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907856
2-phenylethyl (Z)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 92531543

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide (CID 808594) is 3-(3,4-dimethoxyphenyl)-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide is COc1ccc(C=CC(=O)N[C@H](C)CCc2ccccc2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide?
The InChIKey is HRMRAISLQHPIGQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25NO3/c1-16(9-10-17-7-5-4-6-8-17)22-21(23)14-12-18-11-13-19(24-2)20(15-18)25-3/h4-8,11-16H,9-10H2,1-3H3,(H,22,23)/t16-/m1/s1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide?
3-(3,4-dimethoxyphenyl)-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide has a molecular weight of 339.44 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide is sourced from PubChem (CID 808594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).