ethyl 2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]propanoate

C12H17N3O3 — CID 113277806

IUPACethyl 2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1ccnc(CN)c1
InChIInChI=1S/C12H17N3O3/c1-3-18-12(17)8(2)15-11(16)9-4-5-14-10(6-9)7-13/h4-6,8H,3,7,13H2,1-2H3,(H,15,16)
InChIKeyQQDFDTMKXMWDHD-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.22
Rot. Bonds5

About ethyl 2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]propanoate

ethyl 2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]propanoate (PubChem CID 113277806) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is ethyl 2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]propanoate
PubChem CID113277806
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Nameethyl 2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1ccnc(CN)c1
InChIInChI=1S/C12H17N3O3/c1-3-18-12(17)8(2)15-11(16)9-4-5-14-10(6-9)7-13/h4-6,8H,3,7,13H2,1-2H3,(H,15,16)
InChIKeyQQDFDTMKXMWDHD-UHFFFAOYSA-N
XLogP0.22
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2-chloropyridine-4-carbonyl)amino]propanoate
CID 47368209
2-(aminomethyl)-N-(3-methylpentan-2-yl)pyridine-4-carboxamide
CID 114326347
2-(aminomethyl)-N-[1-(diethylamino)-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 114325735
(2S)-2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-methylpentanoic acid
CID 114326241
2-(aminomethyl)-N-(4-methoxybutan-2-yl)pyridine-4-carboxamide
CID 113277873
2-(aminomethyl)-N-hex-1-yn-3-ylpyridine-4-carboxamide
CID 106230667
2-(aminomethyl)-N-[(1S)-1-phenylethyl]pyridine-4-carboxamide
CID 114326595
2-(aminomethyl)-N-[1-(2-methylphenyl)ethyl]pyridine-4-carboxamide
CID 114326314
methyl 2-[(2-methylpyridine-4-carbonyl)amino]propanoate
CID 106753807
2-(aminomethyl)-N-[(1S)-1-(3-methylphenyl)ethyl]pyridine-4-carboxamide
CID 114326876
2-(aminomethyl)-N-(1-pyrazol-1-ylpropan-2-yl)pyridine-4-carboxamide
CID 114325720
methyl 2-[(2-fluoropyridine-4-carbonyl)amino]propanoate
CID 61499841

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]propanoate?
The IUPAC name of ethyl 2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]propanoate (CID 113277806) is ethyl 2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]propanoate is CCOC(=O)C(C)NC(=O)c1ccnc(CN)c1.
What is the InChIKey of ethyl 2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]propanoate?
The InChIKey is QQDFDTMKXMWDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-18-12(17)8(2)15-11(16)9-4-5-14-10(6-9)7-13/h4-6,8H,3,7,13H2,1-2H3,(H,15,16).
What are the key properties of ethyl 2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]propanoate?
ethyl 2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]propanoate has a molecular weight of 251.29 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]propanoate is sourced from PubChem (CID 113277806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).