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

C23H27NO4 — CID 87258743

IUPAC(2S)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-4-phenylbutanamide
SMILESC#CCOc1ccc(CCNC(=O)[C@H](CCc2ccccc2)OC)cc1OC
InChIInChI=1S/C23H27NO4/c1-4-16-28-20-12-11-19(17-22(20)27-3)14-15-24-23(25)21(26-2)13-10-18-8-6-5-7-9-18/h1,5-9,11-12,17,21H,10,13-16H2,2-3H3,(H,24,25)/t21-/m0/s1
InChIKeyKTFSYVVRCRFFGK-NRFANRHFSA-N
MW381.47 g/mol
LogP3.01
Rot. Bonds11

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

(2S)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-4-phenylbutanamide (PubChem CID 87258743) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is (2S)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-4-phenylbutanamide
PubChem CID87258743
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name(2S)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-4-phenylbutanamide
SMILESC#CCOc1ccc(CCNC(=O)[C@H](CCc2ccccc2)OC)cc1OC
InChIInChI=1S/C23H27NO4/c1-4-16-28-20-12-11-19(17-22(20)27-3)14-15-24-23(25)21(26-2)13-10-18-8-6-5-7-9-18/h1,5-9,11-12,17,21H,10,13-16H2,2-3H3,(H,24,25)/t21-/m0/s1
InChIKeyKTFSYVVRCRFFGK-NRFANRHFSA-N
XLogP3.01
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.01
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

(2S)-4-(4-chlorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258708
(2S)-4-(4-fluorophenyl)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258695
N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenyl-2-prop-2-ynoxypropanamide
CID 87498828
2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenylsulfanylpropanamide
CID 87258388
(2S)-2-methoxy-N-[2-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-4-phenylbutanamide
CID 142673511
(2R)-2-ethoxy-4-(4-fluorophenyl)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258667
(2S)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-phenylmethoxypropanamide
CID 87258737
(2S)-3-(4-ethylphenoxy)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 87258745
3-(4-fluorophenoxy)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]propanamide
CID 87258575
(2R)-4-(4-fluorophenyl)-2-hydroxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]butanamide
CID 87258583
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-4-phenylbutanamide?
The IUPAC name of (2S)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-4-phenylbutanamide (CID 87258743) is (2S)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-4-phenylbutanamide.
What is the SMILES notation for (2S)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-4-phenylbutanamide?
The canonical SMILES for (2S)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-4-phenylbutanamide is C#CCOc1ccc(CCNC(=O)[C@H](CCc2ccccc2)OC)cc1OC.
What is the InChIKey of (2S)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-4-phenylbutanamide?
The InChIKey is KTFSYVVRCRFFGK-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27NO4/c1-4-16-28-20-12-11-19(17-22(20)27-3)14-15-24-23(25)21(26-2)13-10-18-8-6-5-7-9-18/h1,5-9,11-12,17,21H,10,13-16H2,2-3H3,(H,24,25)/t21-/m0/s1.
What are the key properties of (2S)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-4-phenylbutanamide?
(2S)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-4-phenylbutanamide has a molecular weight of 381.47 g/mol, XLogP of 3.01, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methoxy-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-4-phenylbutanamide is sourced from PubChem (CID 87258743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).