(2S)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenyl)-2-prop-2-ynoxypropanamide

C25H27NO4 — CID 87499700

IUPAC(2S)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenyl)-2-prop-2-ynoxypropanamide
SMILESC#CCOc1ccc(CCNC(=O)[C@H](Cc2ccc(C)cc2)OCC#C)cc1OC
InChIInChI=1S/C25H27NO4/c1-5-15-29-22-12-11-21(17-23(22)28-4)13-14-26-25(27)24(30-16-6-2)18-20-9-7-19(3)8-10-20/h1-2,7-12,17,24H,13-16,18H2,3-4H3,(H,26,27)/t24-/m0/s1
InChIKeyANFSGXFETOLYAY-DEOSSOPVSA-N
MW405.49 g/mol
LogP2.94
Rot. Bonds11

About (2S)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenyl)-2-prop-2-ynoxypropanamide

(2S)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenyl)-2-prop-2-ynoxypropanamide (PubChem CID 87499700) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is (2S)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenyl)-2-prop-2-ynoxypropanamide.

Molecular Properties

Compound Name(2S)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenyl)-2-prop-2-ynoxypropanamide
PubChem CID87499700
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name(2S)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenyl)-2-prop-2-ynoxypropanamide
SMILESC#CCOc1ccc(CCNC(=O)[C@H](Cc2ccc(C)cc2)OCC#C)cc1OC
InChIInChI=1S/C25H27NO4/c1-5-15-29-22-12-11-21(17-23(22)28-4)13-14-26-25(27)24(30-16-6-2)18-20-9-7-19(3)8-10-20/h1-2,7-12,17,24H,13-16,18H2,3-4H3,(H,26,27)/t24-/m0/s1
InChIKeyANFSGXFETOLYAY-DEOSSOPVSA-N
XLogP2.94
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 52.94
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

(2R)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenyl)-2-prop-2-ynoxypropanamide
CID 87498581
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-methylphenoxy)-2-prop-2-ynoxypropanamide
CID 87258755
(2S)-2-ethoxy-3-(4-ethylphenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 87499671
N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)-2-prop-2-ynoxyacetamide
CID 23446818
N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)-2-prop-2-ynoxyethanethioamide
CID 87905848
(2S)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-4-phenylbutanamide
CID 87258743
2-(ethylsulfonylamino)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)acetamide
CID 11442156
(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
(2R)-2-ethoxy-4-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258667
2-(4-bromophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-prop-2-ynoxyacetamide
CID 23446801

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenyl)-2-prop-2-ynoxypropanamide?
The IUPAC name of (2S)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenyl)-2-prop-2-ynoxypropanamide (CID 87499700) is (2S)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenyl)-2-prop-2-ynoxypropanamide.
What is the SMILES notation for (2S)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenyl)-2-prop-2-ynoxypropanamide?
The canonical SMILES for (2S)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenyl)-2-prop-2-ynoxypropanamide is C#CCOc1ccc(CCNC(=O)[C@H](Cc2ccc(C)cc2)OCC#C)cc1OC.
What is the InChIKey of (2S)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenyl)-2-prop-2-ynoxypropanamide?
The InChIKey is ANFSGXFETOLYAY-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H27NO4/c1-5-15-29-22-12-11-21(17-23(22)28-4)13-14-26-25(27)24(30-16-6-2)18-20-9-7-19(3)8-10-20/h1-2,7-12,17,24H,13-16,18H2,3-4H3,(H,26,27)/t24-/m0/s1.
What are the key properties of (2S)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenyl)-2-prop-2-ynoxypropanamide?
(2S)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenyl)-2-prop-2-ynoxypropanamide has a molecular weight of 405.49 g/mol, XLogP of 2.94, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenyl)-2-prop-2-ynoxypropanamide is sourced from PubChem (CID 87499700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).