N-[[4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-2-methoxyacetamide

C16H21N3O4 — CID 162789722

IUPACN-[[4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NCC1OCC(NCc2cccc(C#N)c2)C1O
InChIInChI=1S/C16H21N3O4/c1-22-10-15(20)19-8-14-16(21)13(9-23-14)18-7-12-4-2-3-11(5-12)6-17/h2-5,13-14,16,18,21H,7-10H2,1H3,(H,19,20)
InChIKeyLQJWRBXHQCORRD-UHFFFAOYSA-N
MW319.36 g/mol
LogP-0.46
Rot. Bonds7

About N-[[4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-2-methoxyacetamide

N-[[4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-2-methoxyacetamide (PubChem CID 162789722) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is N-[[4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-2-methoxyacetamide
PubChem CID162789722
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC NameN-[[4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NCC1OCC(NCc2cccc(C#N)c2)C1O
InChIInChI=1S/C16H21N3O4/c1-22-10-15(20)19-8-14-16(21)13(9-23-14)18-7-12-4-2-3-11(5-12)6-17/h2-5,13-14,16,18,21H,7-10H2,1H3,(H,19,20)
InChIKeyLQJWRBXHQCORRD-UHFFFAOYSA-N
XLogP-0.46
TPSA103.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2R,3S,4R)-4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide
CID 75536549
N-[[(2R,3S,4R)-4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]methanesulfonamide
CID 75536671
3-[[(4-methoxycyclohexyl)amino]methyl]benzonitrile
CID 113414372
3-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]benzonitrile
CID 93355798
3-[[(2-hydroxycyclohexyl)amino]methyl]benzonitrile
CID 55024109
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651
[(3S,3aS,6S,6aS)-3-[(3-cyanophenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-naphthalen-1-ylcarbamate
CID 163150166
[(3S,3aR,6R,6aS)-3-[(3-cyanophenyl)methylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-phenoxyphenyl)carbamate
CID 38345731
tert-butyl N-[2-[(3-cyanophenyl)methylamino]cyclopropyl]carbamate
CID 107238080
2-(4-aminophenoxy)-N-[(3-cyanophenyl)methyl]acetamide
CID 61103319
N-[(3-cyanophenyl)methyl]-2-(oxolan-2-yl)acetamide
CID 60769167
N-[[(2R,3S,4R)-4-(benzylamino)-3-hydroxyoxolan-2-yl]methyl]thiophene-2-carboxamide
CID 75536598

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-2-methoxyacetamide?
The IUPAC name of N-[[4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-2-methoxyacetamide (CID 162789722) is N-[[4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[[4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-2-methoxyacetamide is COCC(=O)NCC1OCC(NCc2cccc(C#N)c2)C1O.
What is the InChIKey of N-[[4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-2-methoxyacetamide?
The InChIKey is LQJWRBXHQCORRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-22-10-15(20)19-8-14-16(21)13(9-23-14)18-7-12-4-2-3-11(5-12)6-17/h2-5,13-14,16,18,21H,7-10H2,1H3,(H,19,20).
What are the key properties of N-[[4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-2-methoxyacetamide?
N-[[4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-2-methoxyacetamide has a molecular weight of 319.36 g/mol, XLogP of -0.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 162789722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).