N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-N-prop-2-ynylpropanediamide

C15H18N2O3 — CID 110017543

IUPACN'-[2-hydroxy-2-(4-methylphenyl)ethyl]-N-prop-2-ynylpropanediamide
SMILESC#CCNC(=O)CC(=O)NCC(O)c1ccc(C)cc1
InChIInChI=1S/C15H18N2O3/c1-3-8-16-14(19)9-15(20)17-10-13(18)12-6-4-11(2)5-7-12/h1,4-7,13,18H,8-10H2,2H3,(H,16,19)(H,17,20)
InChIKeyIINPWTMWDUUYLG-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.28
Rot. Bonds6

About N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-N-prop-2-ynylpropanediamide

N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-N-prop-2-ynylpropanediamide (PubChem CID 110017543) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-N-prop-2-ynylpropanediamide.

Molecular Properties

Compound NameN'-[2-hydroxy-2-(4-methylphenyl)ethyl]-N-prop-2-ynylpropanediamide
PubChem CID110017543
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC NameN'-[2-hydroxy-2-(4-methylphenyl)ethyl]-N-prop-2-ynylpropanediamide
SMILESC#CCNC(=O)CC(=O)NCC(O)c1ccc(C)cc1
InChIInChI=1S/C15H18N2O3/c1-3-8-16-14(19)9-15(20)17-10-13(18)12-6-4-11(2)5-7-12/h1,4-7,13,18H,8-10H2,2H3,(H,16,19)(H,17,20)
InChIKeyIINPWTMWDUUYLG-UHFFFAOYSA-N
XLogP0.28
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-prop-2-ynylurea
CID 110893329
N'-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-N-prop-2-ynylpropanediamide
CID 110017546
(2R)-2-amino-N-[2-hydroxy-2-(4-methylphenyl)ethyl]propanamide
CID 119293211
2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-N-prop-2-ynylpropanamide
CID 81356785
2-N,5-N-bis[2-hydroxy-2-(4-methylphenyl)ethyl]thiophene-2,5-dicarboxamide
CID 112827264
2-[benzyl(methyl)amino]-N-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]acetamide
CID 94806000
4-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]benzamide
CID 18110113
2-[4-[(1S)-1-hydroxypropyl]phenoxy]-N-prop-2-ynylacetamide
CID 78934270
(Z)-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2,3-dimethylpent-2-enamide
CID 110025845
(3R)-3-acetamido-3-(4-chlorophenyl)-N-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]propanamide
CID 52516198
N-(2-hydroxy-2-phenylethyl)-4-methylbenzamide
CID 2812769
N-[2-[[2-hydroxy-2-(4-methylphenyl)ethyl]amino]ethyl]acetamide
CID 82312252

Frequently Asked Questions

What is the IUPAC name of N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-N-prop-2-ynylpropanediamide?
The IUPAC name of N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-N-prop-2-ynylpropanediamide (CID 110017543) is N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-N-prop-2-ynylpropanediamide.
What is the SMILES notation for N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-N-prop-2-ynylpropanediamide?
The canonical SMILES for N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-N-prop-2-ynylpropanediamide is C#CCNC(=O)CC(=O)NCC(O)c1ccc(C)cc1.
What is the InChIKey of N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-N-prop-2-ynylpropanediamide?
The InChIKey is IINPWTMWDUUYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-8-16-14(19)9-15(20)17-10-13(18)12-6-4-11(2)5-7-12/h1,4-7,13,18H,8-10H2,2H3,(H,16,19)(H,17,20).
What are the key properties of N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-N-prop-2-ynylpropanediamide?
N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-N-prop-2-ynylpropanediamide has a molecular weight of 274.32 g/mol, XLogP of 0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-N-prop-2-ynylpropanediamide is sourced from PubChem (CID 110017543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).