1-[2-oxo-2-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]ethyl]cyclobutane-1-carboxylic acid

C20H21N3O4 — CID 120549546

IUPAC1-[2-oxo-2-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]ethyl]cyclobutane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCC1)NCc1cccc(NC(=O)c2ccncc2)c1
InChIInChI=1S/C20H21N3O4/c24-17(12-20(19(26)27)7-2-8-20)22-13-14-3-1-4-16(11-14)23-18(25)15-5-9-21-10-6-15/h1,3-6,9-11H,2,7-8,12-13H2,(H,22,24)(H,23,25)(H,26,27)
InChIKeyXIGOHDHFPLMEQF-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.60
Rot. Bonds7

About 1-[2-oxo-2-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]ethyl]cyclobutane-1-carboxylic acid

1-[2-oxo-2-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]ethyl]cyclobutane-1-carboxylic acid (PubChem CID 120549546) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 1-[2-oxo-2-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]ethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]ethyl]cyclobutane-1-carboxylic acid
PubChem CID120549546
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name1-[2-oxo-2-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]ethyl]cyclobutane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCC1)NCc1cccc(NC(=O)c2ccncc2)c1
InChIInChI=1S/C20H21N3O4/c24-17(12-20(19(26)27)7-2-8-20)22-13-14-3-1-4-16(11-14)23-18(25)15-5-9-21-10-6-15/h1,3-6,9-11H,2,7-8,12-13H2,(H,22,24)(H,23,25)(H,26,27)
InChIKeyXIGOHDHFPLMEQF-UHFFFAOYSA-N
XLogP2.60
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(benzamidomethyl)phenyl]pyridine-4-carboxamide
CID 166187411
N-[3-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 47064649
N-[3-[[[4-(methoxymethyl)piperidine-4-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride
CID 120645145
N-[3-[[3-(2-hydroxyphenyl)propanoylamino]methyl]phenyl]pyridine-4-carboxamide
CID 47064659
N-[3-[(4-aminopentanoylamino)methyl]phenyl]pyridine-4-carboxamide;dihydrochloride
CID 120564934
N-[3-[(pyridine-4-carbonylamino)methyl]phenyl]pyridine-3-carboxamide
CID 108926411
N-[3-[[(2-phenylacetyl)amino]methyl]phenyl]pyridine-3-carboxamide
CID 108926276
N-[3-[[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 55903583
N-[3-(3-phenylpropanoylamino)phenyl]pyridine-4-carboxamide
CID 17222895
N-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]pyridine-3-carboxamide
CID 108926494
N-[3-[[[2-(2-fluorophenoxy)acetyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 55903588
N-[3-[[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 55954128

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]ethyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]ethyl]cyclobutane-1-carboxylic acid (CID 120549546) is 1-[2-oxo-2-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]ethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]ethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]ethyl]cyclobutane-1-carboxylic acid is O=C(CC1(C(=O)O)CCC1)NCc1cccc(NC(=O)c2ccncc2)c1.
What is the InChIKey of 1-[2-oxo-2-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]ethyl]cyclobutane-1-carboxylic acid?
The InChIKey is XIGOHDHFPLMEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c24-17(12-20(19(26)27)7-2-8-20)22-13-14-3-1-4-16(11-14)23-18(25)15-5-9-21-10-6-15/h1,3-6,9-11H,2,7-8,12-13H2,(H,22,24)(H,23,25)(H,26,27).
What are the key properties of 1-[2-oxo-2-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]ethyl]cyclobutane-1-carboxylic acid?
1-[2-oxo-2-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]ethyl]cyclobutane-1-carboxylic acid has a molecular weight of 367.41 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]ethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120549546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).