methyl 3-[4-[(5-cyano-2-pyridinyl)carbamoyl-(2-hydroxyethyl)amino]phenyl]propanoate

C19H20N4O4 — CID 22098848

IUPACmethyl 3-[4-[(5-cyano-2-pyridinyl)carbamoyl-(2-hydroxyethyl)amino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(CCO)C(=O)Nc2ccc(C#N)cn2)cc1
InChIInChI=1S/C19H20N4O4/c1-27-18(25)9-5-14-2-6-16(7-3-14)23(10-11-24)19(26)22-17-8-4-15(12-20)13-21-17/h2-4,6-8,13,24H,5,9-11H2,1H3,(H,21,22,26)
InChIKeyXPAUPDPJOSDWRW-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.09
Rot. Bonds7

About methyl 3-[4-[(5-cyano-2-pyridinyl)carbamoyl-(2-hydroxyethyl)amino]phenyl]propanoate

methyl 3-[4-[(5-cyano-2-pyridinyl)carbamoyl-(2-hydroxyethyl)amino]phenyl]propanoate (PubChem CID 22098848) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is methyl 3-[4-[(5-cyano-2-pyridinyl)carbamoyl-(2-hydroxyethyl)amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(5-cyano-2-pyridinyl)carbamoyl-(2-hydroxyethyl)amino]phenyl]propanoate
PubChem CID22098848
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Namemethyl 3-[4-[(5-cyano-2-pyridinyl)carbamoyl-(2-hydroxyethyl)amino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(CCO)C(=O)Nc2ccc(C#N)cn2)cc1
InChIInChI=1S/C19H20N4O4/c1-27-18(25)9-5-14-2-6-16(7-3-14)23(10-11-24)19(26)22-17-8-4-15(12-20)13-21-17/h2-4,6-8,13,24H,5,9-11H2,1H3,(H,21,22,26)
InChIKeyXPAUPDPJOSDWRW-UHFFFAOYSA-N
XLogP2.09
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-cyano-2-pyridinyl)-3-(4-methoxyphenyl)propanamide
CID 62353143
methyl 3-[4-[[2-(4-cyano-N-methoxycarbonylanilino)acetyl]amino]phenyl]propanoate
CID 150352404
3-(5-cyano-2-pyridinyl)-1,1-dimethylurea
CID 79153512
methyl 3-(N-[2-[2-(4-cyanophenyl)ethyl]quinazoline-7-carbonyl]anilino)propanoate
CID 18412551
1-[N-[(4-cyano-2-methylphenyl)carbamoyl]-4-(3-methoxy-3-oxopropyl)anilino]propan-2-yl sulfite
CID 57258625
methyl 3-[4-[2-hydroxyethyl-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)carbamoyl]amino]phenyl]propanoate
CID 131720261
methyl 3-[(5-cyanopyridine-2-carbonyl)-ethylamino]propanoate
CID 63717102
N-(5-cyano-2-pyridinyl)-4-methylpentanamide
CID 55209976
methyl 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate
CID 67072629
methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]ethyl]-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate
CID 71277676
2-chloro-N-(5-cyano-2-pyridinyl)acetamide
CID 44574293
1-(5-cyano-2-pyridinyl)-3-[(4-fluorophenyl)methyl]urea
CID 121004595

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(5-cyano-2-pyridinyl)carbamoyl-(2-hydroxyethyl)amino]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[(5-cyano-2-pyridinyl)carbamoyl-(2-hydroxyethyl)amino]phenyl]propanoate (CID 22098848) is methyl 3-[4-[(5-cyano-2-pyridinyl)carbamoyl-(2-hydroxyethyl)amino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[(5-cyano-2-pyridinyl)carbamoyl-(2-hydroxyethyl)amino]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[(5-cyano-2-pyridinyl)carbamoyl-(2-hydroxyethyl)amino]phenyl]propanoate is COC(=O)CCc1ccc(N(CCO)C(=O)Nc2ccc(C#N)cn2)cc1.
What is the InChIKey of methyl 3-[4-[(5-cyano-2-pyridinyl)carbamoyl-(2-hydroxyethyl)amino]phenyl]propanoate?
The InChIKey is XPAUPDPJOSDWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-27-18(25)9-5-14-2-6-16(7-3-14)23(10-11-24)19(26)22-17-8-4-15(12-20)13-21-17/h2-4,6-8,13,24H,5,9-11H2,1H3,(H,21,22,26).
What are the key properties of methyl 3-[4-[(5-cyano-2-pyridinyl)carbamoyl-(2-hydroxyethyl)amino]phenyl]propanoate?
methyl 3-[4-[(5-cyano-2-pyridinyl)carbamoyl-(2-hydroxyethyl)amino]phenyl]propanoate has a molecular weight of 368.39 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(5-cyano-2-pyridinyl)carbamoyl-(2-hydroxyethyl)amino]phenyl]propanoate is sourced from PubChem (CID 22098848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).