N-butyl-3-(4-methoxyphenyl)prop-2-ynamide

C14H17NO2 — CID 50917907

IUPACN-butyl-3-(4-methoxyphenyl)prop-2-ynamide
SMILESCCCCNC(=O)C#Cc1ccc(OC)cc1
InChIInChI=1S/C14H17NO2/c1-3-4-11-15-14(16)10-7-12-5-8-13(17-2)9-6-12/h5-6,8-9H,3-4,11H2,1-2H3,(H,15,16)
InChIKeyIDIVJXQYUWGBRH-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.96
Rot. Bonds4

About N-butyl-3-(4-methoxyphenyl)prop-2-ynamide

N-butyl-3-(4-methoxyphenyl)prop-2-ynamide (PubChem CID 50917907) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is N-butyl-3-(4-methoxyphenyl)prop-2-ynamide.

Molecular Properties

Compound NameN-butyl-3-(4-methoxyphenyl)prop-2-ynamide
PubChem CID50917907
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC NameN-butyl-3-(4-methoxyphenyl)prop-2-ynamide
SMILESCCCCNC(=O)C#Cc1ccc(OC)cc1
InChIInChI=1S/C14H17NO2/c1-3-4-11-15-14(16)10-7-12-5-8-13(17-2)9-6-12/h5-6,8-9H,3-4,11H2,1-2H3,(H,15,16)
InChIKeyIDIVJXQYUWGBRH-UHFFFAOYSA-N
XLogP1.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-3-phenylprop-2-ynamide
CID 141247412
N-benzyl-3-(4-methoxyphenyl)prop-2-ynamide
CID 12660141
(2S)-N-butyl-2-(4-methoxyphenoxy)propanamide
CID 42082748
N-butyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43876418
N-hexyl-3-phenylprop-2-ynamide
CID 155936824
4-methoxy-N-pentylbenzamide
CID 3113360
(2S)-2-(4-methoxyphenyl)sulfanyl-N-pentylpropanamide
CID 38016340
1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
CID 139662711
4-methoxy-N-nonylbenzamide
CID 3557385
N-hexyl-4-methoxy(11C)benzamide
CID 177422178
N-butyl-3-(4-methoxyanilino)propanamide
CID 109012293
N-hexyl-2-(4-methoxyphenyl)acetamide
CID 3649296

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(4-methoxyphenyl)prop-2-ynamide?
The IUPAC name of N-butyl-3-(4-methoxyphenyl)prop-2-ynamide (CID 50917907) is N-butyl-3-(4-methoxyphenyl)prop-2-ynamide.
What is the SMILES notation for N-butyl-3-(4-methoxyphenyl)prop-2-ynamide?
The canonical SMILES for N-butyl-3-(4-methoxyphenyl)prop-2-ynamide is CCCCNC(=O)C#Cc1ccc(OC)cc1.
What is the InChIKey of N-butyl-3-(4-methoxyphenyl)prop-2-ynamide?
The InChIKey is IDIVJXQYUWGBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-4-11-15-14(16)10-7-12-5-8-13(17-2)9-6-12/h5-6,8-9H,3-4,11H2,1-2H3,(H,15,16).
What are the key properties of N-butyl-3-(4-methoxyphenyl)prop-2-ynamide?
N-butyl-3-(4-methoxyphenyl)prop-2-ynamide has a molecular weight of 231.30 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(4-methoxyphenyl)prop-2-ynamide is sourced from PubChem (CID 50917907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).