2-methyl-N-[4-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]phenyl]propanamide

C16H21N3O2 — CID 78915789

IUPAC2-methyl-N-[4-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]phenyl]propanamide
SMILESC#CCNCC(=O)NCc1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C16H21N3O2/c1-4-9-17-11-15(20)18-10-13-5-7-14(8-6-13)19-16(21)12(2)3/h1,5-8,12,17H,9-11H2,2-3H3,(H,18,20)(H,19,21)
InChIKeyYSMXUDJJBPDCNL-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.12
Rot. Bonds7

About 2-methyl-N-[4-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]phenyl]propanamide

2-methyl-N-[4-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]phenyl]propanamide (PubChem CID 78915789) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-methyl-N-[4-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[4-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]phenyl]propanamide
PubChem CID78915789
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-methyl-N-[4-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]phenyl]propanamide
SMILESC#CCNCC(=O)NCc1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C16H21N3O2/c1-4-9-17-11-15(20)18-10-13-5-7-14(8-6-13)19-16(21)12(2)3/h1,5-8,12,17H,9-11H2,2-3H3,(H,18,20)(H,19,21)
InChIKeyYSMXUDJJBPDCNL-UHFFFAOYSA-N
XLogP1.12
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

tert-butyl N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917737
N-[4-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]-2-methylpropanamide
CID 18151252
3-amino-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide;hydrochloride
CID 119701237
2-(prop-2-ynylamino)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 78909532
5-bromo-N-[[4-(2-methylpropanoylamino)phenyl]methyl]pentanamide
CID 107907654
2-methyl-N-[4-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]phenyl]propanamide
CID 51332839
N-[4-[(2-aminopropanoylamino)methyl]phenyl]-2-methylpropanamide;hydrochloride
CID 119277407
N-[4-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylpropanamide;hydrochloride
CID 119277416
2-methyl-3-[[4-(2-methylpropanoylamino)phenyl]methylamino]-3-oxopropanoic acid
CID 114897148
2-iodo-N-[2-[[4-(2-methylpropanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide
CID 55510358
N,N-dimethyl-2-[4-[[2-(prop-2-ynylamino)acetyl]amino]phenyl]acetamide
CID 79286921
3-amino-2-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]propanamide
CID 62668740

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[4-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]phenyl]propanamide (CID 78915789) is 2-methyl-N-[4-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[4-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[4-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]phenyl]propanamide is C#CCNCC(=O)NCc1ccc(NC(=O)C(C)C)cc1.
What is the InChIKey of 2-methyl-N-[4-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]phenyl]propanamide?
The InChIKey is YSMXUDJJBPDCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-4-9-17-11-15(20)18-10-13-5-7-14(8-6-13)19-16(21)12(2)3/h1,5-8,12,17H,9-11H2,2-3H3,(H,18,20)(H,19,21).
What are the key properties of 2-methyl-N-[4-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]phenyl]propanamide?
2-methyl-N-[4-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]phenyl]propanamide has a molecular weight of 287.36 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[[[2-(prop-2-ynylamino)acetyl]amino]methyl]phenyl]propanamide is sourced from PubChem (CID 78915789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).