4-methoxy-N-[(1S)-1-phenylbut-3-ynyl]benzamide

C18H17NO2 — CID 97063453

IUPAC4-methoxy-N-[(1S)-1-phenylbut-3-ynyl]benzamide
SMILESC#CC[C@H](NC(=O)c1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C18H17NO2/c1-3-7-17(14-8-5-4-6-9-14)19-18(20)15-10-12-16(21-2)13-11-15/h1,4-6,8-13,17H,7H2,2H3,(H,19,20)/t17-/m0/s1
InChIKeyJWRSSCCDEOWJAO-KRWDZBQOSA-N
MW279.34 g/mol
LogP3.19
Rot. Bonds5

About 4-methoxy-N-[(1S)-1-phenylbut-3-ynyl]benzamide

4-methoxy-N-[(1S)-1-phenylbut-3-ynyl]benzamide (PubChem CID 97063453) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-methoxy-N-[(1S)-1-phenylbut-3-ynyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(1S)-1-phenylbut-3-ynyl]benzamide
PubChem CID97063453
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name4-methoxy-N-[(1S)-1-phenylbut-3-ynyl]benzamide
SMILESC#CC[C@H](NC(=O)c1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C18H17NO2/c1-3-7-17(14-8-5-4-6-9-14)19-18(20)15-10-12-16(21-2)13-11-15/h1,4-6,8-13,17H,7H2,2H3,(H,19,20)/t17-/m0/s1
InChIKeyJWRSSCCDEOWJAO-KRWDZBQOSA-N
XLogP3.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-phenylbut-3-ynyl]naphthalene-2-carboxamide
CID 97057426
4-methoxy-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 43904504
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 38002269
4-ethyl-N-[(2R)-2-[(4-methoxybenzoyl)amino]-2-phenylethyl]benzamide
CID 54166199
[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 7214914
(2R)-2-[(4-methoxybenzoyl)amino]-2-phenylacetate
CID 6948068
N-(2-amino-2-oxo-1-phenylethyl)-4-methoxybenzamide
CID 51315270
4-methoxy-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzamide
CID 9148385
N-(1-phenylbut-3-ynyl)-4-(pyrazol-1-ylmethyl)benzamide
CID 71908993
3-[(4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 3455324
3-(4-chlorophenyl)-3-[(4-methoxybenzoyl)amino]propanoic acid
CID 2947012
(3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 1271474

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1S)-1-phenylbut-3-ynyl]benzamide?
The IUPAC name of 4-methoxy-N-[(1S)-1-phenylbut-3-ynyl]benzamide (CID 97063453) is 4-methoxy-N-[(1S)-1-phenylbut-3-ynyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[(1S)-1-phenylbut-3-ynyl]benzamide?
The canonical SMILES for 4-methoxy-N-[(1S)-1-phenylbut-3-ynyl]benzamide is C#CC[C@H](NC(=O)c1ccc(OC)cc1)c1ccccc1.
What is the InChIKey of 4-methoxy-N-[(1S)-1-phenylbut-3-ynyl]benzamide?
The InChIKey is JWRSSCCDEOWJAO-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17NO2/c1-3-7-17(14-8-5-4-6-9-14)19-18(20)15-10-12-16(21-2)13-11-15/h1,4-6,8-13,17H,7H2,2H3,(H,19,20)/t17-/m0/s1.
What are the key properties of 4-methoxy-N-[(1S)-1-phenylbut-3-ynyl]benzamide?
4-methoxy-N-[(1S)-1-phenylbut-3-ynyl]benzamide has a molecular weight of 279.34 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1S)-1-phenylbut-3-ynyl]benzamide is sourced from PubChem (CID 97063453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).