(2S)-2-ethoxy-3-(4-ethylphenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide

C25H31NO4 — CID 87499671

IUPAC(2S)-2-ethoxy-3-(4-ethylphenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
SMILESC#CCOc1ccc(CCNC(=O)[C@H](Cc2ccc(CC)cc2)OCC)cc1OC
InChIInChI=1S/C25H31NO4/c1-5-16-30-22-13-12-21(17-23(22)28-4)14-15-26-25(27)24(29-7-3)18-20-10-8-19(6-2)9-11-20/h1,8-13,17,24H,6-7,14-16,18H2,2-4H3,(H,26,27)/t24-/m0/s1
InChIKeyJLVJHVJBASULCX-DEOSSOPVSA-N
MW409.53 g/mol
LogP3.58
Rot. Bonds12

About (2S)-2-ethoxy-3-(4-ethylphenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide

(2S)-2-ethoxy-3-(4-ethylphenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide (PubChem CID 87499671) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-(4-ethylphenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-(4-ethylphenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
PubChem CID87499671
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name(2S)-2-ethoxy-3-(4-ethylphenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
SMILESC#CCOc1ccc(CCNC(=O)[C@H](Cc2ccc(CC)cc2)OCC)cc1OC
InChIInChI=1S/C25H31NO4/c1-5-16-30-22-13-12-21(17-23(22)28-4)14-15-26-25(27)24(29-7-3)18-20-10-8-19(6-2)9-11-20/h1,8-13,17,24H,6-7,14-16,18H2,2-4H3,(H,26,27)/t24-/m0/s1
InChIKeyJLVJHVJBASULCX-DEOSSOPVSA-N
XLogP3.58
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenyl-2-prop-2-ynoxypropanamide
CID 87498828
(2R)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenyl)-2-prop-2-ynoxypropanamide
CID 87498581
(2S)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenyl)-2-prop-2-ynoxypropanamide
CID 87499700
(2R)-2-ethoxy-4-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258667
(2S)-3-(4-ethylphenoxy)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 87258745
(2R)-3-(4-chlorophenoxy)-2-ethoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 87258614
(2S)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-4-phenylbutanamide
CID 87258743
(2R)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenoxy)-2-prop-2-ynoxypropanamide
CID 87258755
(2S)-4-(4-fluorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258695
(2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258708
N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)-2-prop-2-ynoxyacetamide
CID 23446818
2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenylsulfanylpropanamide
CID 87258388

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-(4-ethylphenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-ethoxy-3-(4-ethylphenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide (CID 87499671) is (2S)-2-ethoxy-3-(4-ethylphenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-ethoxy-3-(4-ethylphenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-ethoxy-3-(4-ethylphenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide is C#CCOc1ccc(CCNC(=O)[C@H](Cc2ccc(CC)cc2)OCC)cc1OC.
What is the InChIKey of (2S)-2-ethoxy-3-(4-ethylphenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide?
The InChIKey is JLVJHVJBASULCX-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H31NO4/c1-5-16-30-22-13-12-21(17-23(22)28-4)14-15-26-25(27)24(29-7-3)18-20-10-8-19(6-2)9-11-20/h1,8-13,17,24H,6-7,14-16,18H2,2-4H3,(H,26,27)/t24-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-(4-ethylphenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide?
(2S)-2-ethoxy-3-(4-ethylphenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide has a molecular weight of 409.53 g/mol, XLogP of 3.58, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-(4-ethylphenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 87499671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).