ethyl 2-[(3-pyridin-3-ylphenyl)methylcarbamoylamino]acetate

C17H19N3O3 — CID 121231452

IUPACethyl 2-[(3-pyridin-3-ylphenyl)methylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCc1cccc(-c2cccnc2)c1
InChIInChI=1S/C17H19N3O3/c1-2-23-16(21)12-20-17(22)19-10-13-5-3-6-14(9-13)15-7-4-8-18-11-15/h3-9,11H,2,10,12H2,1H3,(H2,19,20,22)
InChIKeyMLAVNVQEXCHEOH-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.11
Rot. Bonds6

About ethyl 2-[(3-pyridin-3-ylphenyl)methylcarbamoylamino]acetate

ethyl 2-[(3-pyridin-3-ylphenyl)methylcarbamoylamino]acetate (PubChem CID 121231452) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is ethyl 2-[(3-pyridin-3-ylphenyl)methylcarbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-pyridin-3-ylphenyl)methylcarbamoylamino]acetate
PubChem CID121231452
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Nameethyl 2-[(3-pyridin-3-ylphenyl)methylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCc1cccc(-c2cccnc2)c1
InChIInChI=1S/C17H19N3O3/c1-2-23-16(21)12-20-17(22)19-10-13-5-3-6-14(9-13)15-7-4-8-18-11-15/h3-9,11H,2,10,12H2,1H3,(H2,19,20,22)
InChIKeyMLAVNVQEXCHEOH-UHFFFAOYSA-N
XLogP2.11
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-Methyl-butylcarbamoyl)-piperidine-2-carboxylic acid 3-pyridin-3-yl-propyl ester
CID 44365238
({[Benzyl(pyridin-3-ylmethyl)amino]-carbonothioyl}amino)acetic acid
CID 776639
1-(4-(Morpholin-4-yl)butyl)-3-(4-pyridin-3-ylphenyl)urea
CID 46830772
1-(2-(3-(Prop-1-en-2-yl)phenyl)propan-2-yl)-3-(pyridin-3-ylmethyl)urea
CID 753418
1-(2-Methoxyethyl)-3-phenyl-1-(1-pyridin-3-ylethyl)urea
CID 4576987
2-({Benzyl[(pyridin-3-YL)methyl]carbamothioyl}amino)-N-(2-methoxyethyl)acetamide
CID 5152118
2-({Benzyl[(pyridin-3-YL)methyl]carbamothioyl}amino)-N-(2,2-dimethoxyethyl)acetamide
CID 16194281
1-[2-(3-Prop-1-en-2-ylphenyl)propan-2-yl]-3-(pyridin-4-ylmethyl)urea
CID 757316
(S)-3-Methyl-2-(3-pyridin-3-ylmethyl-ureido)-pentanoic acid methyl ester
CID 16682431
2-amino-N-[[3-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]phenyl]methyl]-N-methylacetamide
CID 68107490
Ethyl 2-(4-(4-(3-fluoro-5-(pyridin-4-yl)phenethyl)phenyl)piperazine-1-carboxamido)acetate
CID 122439259
(E)-ethyl 2-(4-(4-(3-fluoro-5-(pyridin-4-yl)styryl)phenyl)piperazine-1-carboxamido)acetate
CID 122451514

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-pyridin-3-ylphenyl)methylcarbamoylamino]acetate?
The IUPAC name of ethyl 2-[(3-pyridin-3-ylphenyl)methylcarbamoylamino]acetate (CID 121231452) is ethyl 2-[(3-pyridin-3-ylphenyl)methylcarbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-pyridin-3-ylphenyl)methylcarbamoylamino]acetate?
The canonical SMILES for ethyl 2-[(3-pyridin-3-ylphenyl)methylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCc1cccc(-c2cccnc2)c1.
What is the InChIKey of ethyl 2-[(3-pyridin-3-ylphenyl)methylcarbamoylamino]acetate?
The InChIKey is MLAVNVQEXCHEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-2-23-16(21)12-20-17(22)19-10-13-5-3-6-14(9-13)15-7-4-8-18-11-15/h3-9,11H,2,10,12H2,1H3,(H2,19,20,22).
What are the key properties of ethyl 2-[(3-pyridin-3-ylphenyl)methylcarbamoylamino]acetate?
ethyl 2-[(3-pyridin-3-ylphenyl)methylcarbamoylamino]acetate has a molecular weight of 313.36 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-pyridin-3-ylphenyl)methylcarbamoylamino]acetate is sourced from PubChem (CID 121231452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).