N-(cyanomethyl)-2-[(2-hydroxy-3-methoxypropyl)-methylamino]-N-phenylacetamide

C15H21N3O3 — CID 62016168

IUPACN-(cyanomethyl)-2-[(2-hydroxy-3-methoxypropyl)-methylamino]-N-phenylacetamide
SMILESCOCC(O)CN(C)CC(=O)N(CC#N)c1ccccc1
InChIInChI=1S/C15H21N3O3/c1-17(10-14(19)12-21-2)11-15(20)18(9-8-16)13-6-4-3-5-7-13/h3-7,14,19H,9-12H2,1-2H3
InChIKeyATRSNNRLJSTNMS-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.48
Rot. Bonds8

About N-(cyanomethyl)-2-[(2-hydroxy-3-methoxypropyl)-methylamino]-N-phenylacetamide

N-(cyanomethyl)-2-[(2-hydroxy-3-methoxypropyl)-methylamino]-N-phenylacetamide (PubChem CID 62016168) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[(2-hydroxy-3-methoxypropyl)-methylamino]-N-phenylacetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[(2-hydroxy-3-methoxypropyl)-methylamino]-N-phenylacetamide
PubChem CID62016168
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC NameN-(cyanomethyl)-2-[(2-hydroxy-3-methoxypropyl)-methylamino]-N-phenylacetamide
SMILESCOCC(O)CN(C)CC(=O)N(CC#N)c1ccccc1
InChIInChI=1S/C15H21N3O3/c1-17(10-14(19)12-21-2)11-15(20)18(9-8-16)13-6-4-3-5-7-13/h3-7,14,19H,9-12H2,1-2H3
InChIKeyATRSNNRLJSTNMS-UHFFFAOYSA-N
XLogP0.48
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-2-[1-hydroxypropan-2-yl(methyl)amino]-N-phenylacetamide
CID 104554133
N-benzyl-2-[cyanomethyl(methyl)amino]-N-phenylacetamide
CID 60617067
N-(cyanomethyl)-2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N-phenylacetamide
CID 107485643
4-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]acetyl]benzonitrile
CID 62030522
N-(cyanomethyl)-2-methyl-N-phenylpropanamide
CID 82126045
N-(cyanomethyl)-2-[ethyl(2-hydroxyethyl)amino]-N-phenylacetamide
CID 60685943
ethyl 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate
CID 78760511
(2R)-2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]propanoic acid
CID 83194262
3-(N-(2-hydroxy-3-methoxypropyl)anilino)propanoic acid
CID 63930935
2-[(2-hydroxy-3-methoxypropyl)-methylamino]-N-(2-methoxyphenyl)acetamide
CID 62016325
N-(3-cyanothiophen-2-yl)-2-[(2-hydroxy-3-methoxypropyl)-methylamino]acetamide
CID 62015152
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(cyanomethyl)-N-phenylacetamide
CID 66211056

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[(2-hydroxy-3-methoxypropyl)-methylamino]-N-phenylacetamide?
The IUPAC name of N-(cyanomethyl)-2-[(2-hydroxy-3-methoxypropyl)-methylamino]-N-phenylacetamide (CID 62016168) is N-(cyanomethyl)-2-[(2-hydroxy-3-methoxypropyl)-methylamino]-N-phenylacetamide.
What is the SMILES notation for N-(cyanomethyl)-2-[(2-hydroxy-3-methoxypropyl)-methylamino]-N-phenylacetamide?
The canonical SMILES for N-(cyanomethyl)-2-[(2-hydroxy-3-methoxypropyl)-methylamino]-N-phenylacetamide is COCC(O)CN(C)CC(=O)N(CC#N)c1ccccc1.
What is the InChIKey of N-(cyanomethyl)-2-[(2-hydroxy-3-methoxypropyl)-methylamino]-N-phenylacetamide?
The InChIKey is ATRSNNRLJSTNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-17(10-14(19)12-21-2)11-15(20)18(9-8-16)13-6-4-3-5-7-13/h3-7,14,19H,9-12H2,1-2H3.
What are the key properties of N-(cyanomethyl)-2-[(2-hydroxy-3-methoxypropyl)-methylamino]-N-phenylacetamide?
N-(cyanomethyl)-2-[(2-hydroxy-3-methoxypropyl)-methylamino]-N-phenylacetamide has a molecular weight of 291.35 g/mol, XLogP of 0.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[(2-hydroxy-3-methoxypropyl)-methylamino]-N-phenylacetamide is sourced from PubChem (CID 62016168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).