3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide

C23H28N2O3 — CID 74853242

IUPAC3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccccc2N2CCCC2)ccc1OC(C)C
InChIInChI=1S/C23H28N2O3/c1-17(2)28-21-12-10-18(16-22(21)27-3)11-13-23(26)24-19-8-4-5-9-20(19)25-14-6-7-15-25/h4-5,8-13,16-17H,6-7,14-15H2,1-3H3,(H,24,26)
InChIKeyVXKQSJLBPHHFOU-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.73
Rot. Bonds7

About 3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide

3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide (PubChem CID 74853242) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide
PubChem CID74853242
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccccc2N2CCCC2)ccc1OC(C)C
InChIInChI=1S/C23H28N2O3/c1-17(2)28-21-12-10-18(16-22(21)27-3)11-13-23(26)24-19-8-4-5-9-20(19)25-14-6-7-15-25/h4-5,8-13,16-17H,6-7,14-15H2,1-3H3,(H,24,26)
InChIKeyVXKQSJLBPHHFOU-UHFFFAOYSA-N
XLogP4.73
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 55359282
(E)-N-(2-formylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 89064888
N-(2-acetylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 75981698
N-(2,3-dichlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 76859978
(E)-3-(4-methoxyphenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide
CID 26520222
(E)-3-(3-methoxyphenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide
CID 7550935
N-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide
CID 55737442
(E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 46534246
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 6234232
(E)-N-(2-morpholin-4-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7922277
3-(3,4-dimethoxyphenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 75947138
3-[[(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 24614091

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide?
The IUPAC name of 3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide (CID 74853242) is 3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide.
What is the SMILES notation for 3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide?
The canonical SMILES for 3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide is COc1cc(C=CC(=O)Nc2ccccc2N2CCCC2)ccc1OC(C)C.
What is the InChIKey of 3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide?
The InChIKey is VXKQSJLBPHHFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-17(2)28-21-12-10-18(16-22(21)27-3)11-13-23(26)24-19-8-4-5-9-20(19)25-14-6-7-15-25/h4-5,8-13,16-17H,6-7,14-15H2,1-3H3,(H,24,26).
What are the key properties of 3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide?
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide has a molecular weight of 380.49 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide is sourced from PubChem (CID 74853242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).