2-[[(1S)-1-(3-acetamidophenyl)ethyl]-benzylamino]-N-prop-2-ynylacetamide

C22H25N3O2 — CID 51932586

IUPAC2-[[(1S)-1-(3-acetamidophenyl)ethyl]-benzylamino]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN(Cc1ccccc1)[C@@H](C)c1cccc(NC(C)=O)c1
InChIInChI=1S/C22H25N3O2/c1-4-13-23-22(27)16-25(15-19-9-6-5-7-10-19)17(2)20-11-8-12-21(14-20)24-18(3)26/h1,5-12,14,17H,13,15-16H2,2-3H3,(H,23,27)(H,24,26)/t17-/m0/s1
InChIKeyTUZFIOOJEFDDRO-KRWDZBQOSA-N
MW363.46 g/mol
LogP2.96
Rot. Bonds8

About 2-[[(1S)-1-(3-acetamidophenyl)ethyl]-benzylamino]-N-prop-2-ynylacetamide

2-[[(1S)-1-(3-acetamidophenyl)ethyl]-benzylamino]-N-prop-2-ynylacetamide (PubChem CID 51932586) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[[(1S)-1-(3-acetamidophenyl)ethyl]-benzylamino]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[[(1S)-1-(3-acetamidophenyl)ethyl]-benzylamino]-N-prop-2-ynylacetamide
PubChem CID51932586
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name2-[[(1S)-1-(3-acetamidophenyl)ethyl]-benzylamino]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN(Cc1ccccc1)[C@@H](C)c1cccc(NC(C)=O)c1
InChIInChI=1S/C22H25N3O2/c1-4-13-23-22(27)16-25(15-19-9-6-5-7-10-19)17(2)20-11-8-12-21(14-20)24-18(3)26/h1,5-12,14,17H,13,15-16H2,2-3H3,(H,23,27)(H,24,26)/t17-/m0/s1
InChIKeyTUZFIOOJEFDDRO-KRWDZBQOSA-N
XLogP2.96
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-methylbutanamide
CID 55505497
N-[3-[1-[benzyl-[(1-phenyltetrazol-5-yl)methyl]amino]ethyl]phenyl]acetamide
CID 42896099
(E)-N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-phenylprop-2-enamide
CID 16583449
N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(prop-2-enoylamino)benzamide
CID 167864313
3-[[2-[benzyl(propan-2-yl)amino]acetyl]amino]-N-methylbenzamide
CID 33097961
N-[(1S)-1-(3-acetamidophenyl)ethyl]-N-benzyl-2-(2-methoxyphenyl)acetamide
CID 30126182
N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 16611716
N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 55504888
2-[benzyl(propan-2-yl)amino]-N-(3-methylsulfonylphenyl)acetamide
CID 24582092
N-[(1R)-1-(3-acetamidophenyl)ethyl]-N-benzyl-2-(2,3-dimethylphenoxy)acetamide
CID 41046714
N-[1-(3-acetamidophenyl)ethyl]-N-benzyl-3-(2-oxo-1-pyridinyl)propanamide
CID 86979589
3-acetamido-N-prop-2-ynylbenzamide
CID 30601137

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(3-acetamidophenyl)ethyl]-benzylamino]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[[(1S)-1-(3-acetamidophenyl)ethyl]-benzylamino]-N-prop-2-ynylacetamide (CID 51932586) is 2-[[(1S)-1-(3-acetamidophenyl)ethyl]-benzylamino]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[[(1S)-1-(3-acetamidophenyl)ethyl]-benzylamino]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[[(1S)-1-(3-acetamidophenyl)ethyl]-benzylamino]-N-prop-2-ynylacetamide is C#CCNC(=O)CN(Cc1ccccc1)[C@@H](C)c1cccc(NC(C)=O)c1.
What is the InChIKey of 2-[[(1S)-1-(3-acetamidophenyl)ethyl]-benzylamino]-N-prop-2-ynylacetamide?
The InChIKey is TUZFIOOJEFDDRO-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-4-13-23-22(27)16-25(15-19-9-6-5-7-10-19)17(2)20-11-8-12-21(14-20)24-18(3)26/h1,5-12,14,17H,13,15-16H2,2-3H3,(H,23,27)(H,24,26)/t17-/m0/s1.
What are the key properties of 2-[[(1S)-1-(3-acetamidophenyl)ethyl]-benzylamino]-N-prop-2-ynylacetamide?
2-[[(1S)-1-(3-acetamidophenyl)ethyl]-benzylamino]-N-prop-2-ynylacetamide has a molecular weight of 363.46 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(3-acetamidophenyl)ethyl]-benzylamino]-N-prop-2-ynylacetamide is sourced from PubChem (CID 51932586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).