4-[[5-(cyclohexylamino)-2-pyridinyl]amino]-4-oxobutanoic acid

C15H21N3O3 — CID 39187428

IUPAC4-[[5-(cyclohexylamino)-2-pyridinyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(NC2CCCCC2)cn1
InChIInChI=1S/C15H21N3O3/c19-14(8-9-15(20)21)18-13-7-6-12(10-16-13)17-11-4-2-1-3-5-11/h6-7,10-11,17H,1-5,8-9H2,(H,20,21)(H,16,18,19)
InChIKeyORGHOPCMLOGQTF-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.63
Rot. Bonds6

About 4-[[5-(cyclohexylamino)-2-pyridinyl]amino]-4-oxobutanoic acid

4-[[5-(cyclohexylamino)-2-pyridinyl]amino]-4-oxobutanoic acid (PubChem CID 39187428) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[[5-(cyclohexylamino)-2-pyridinyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[5-(cyclohexylamino)-2-pyridinyl]amino]-4-oxobutanoic acid
PubChem CID39187428
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name4-[[5-(cyclohexylamino)-2-pyridinyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(NC2CCCCC2)cn1
InChIInChI=1S/C15H21N3O3/c19-14(8-9-15(20)21)18-13-7-6-12(10-16-13)17-11-4-2-1-3-5-11/h6-7,10-11,17H,1-5,8-9H2,(H,20,21)(H,16,18,19)
InChIKeyORGHOPCMLOGQTF-UHFFFAOYSA-N
XLogP2.63
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[5-(cyclooctylamino)-2-pyridinyl]butanamide
CID 82034210
N-[6-(cyclohexylamino)-3-pyridinyl]butanamide
CID 113010038
N-[6-(cyclopentylamino)-3-pyridinyl]butanamide
CID 113009849
methyl N-[5-(cyclopentylamino)-2-pyridinyl]carbamate
CID 113024495
1-[5-(cyclohexylamino)-2-pyridinyl]-3-propan-2-ylurea
CID 113024752
N-[6-(cyclohexylamino)-3-pyridinyl]propanamide
CID 113010037
N-[5-(cyclohexylamino)-2-pyridinyl]oxane-4-carboxamide
CID 113024751
N-[6-(cyclopentylamino)-3-pyridinyl]cyclohexanecarboxamide
CID 113009854
N-[5-(cyclopropylamino)-2-pyridinyl]cyclopropanecarboxamide
CID 113023685
N-[6-(butanoylamino)-3-pyridinyl]cyclohexanecarboxamide
CID 1452761
N-[5-(cyclohexylamino)-2-pyridinyl]-4-methylbenzamide
CID 113024697
N-[5-(cyclopentylamino)-2-pyridinyl]-4-fluorobenzamide
CID 113024447

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(cyclohexylamino)-2-pyridinyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[5-(cyclohexylamino)-2-pyridinyl]amino]-4-oxobutanoic acid (CID 39187428) is 4-[[5-(cyclohexylamino)-2-pyridinyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[5-(cyclohexylamino)-2-pyridinyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[5-(cyclohexylamino)-2-pyridinyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc(NC2CCCCC2)cn1.
What is the InChIKey of 4-[[5-(cyclohexylamino)-2-pyridinyl]amino]-4-oxobutanoic acid?
The InChIKey is ORGHOPCMLOGQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c19-14(8-9-15(20)21)18-13-7-6-12(10-16-13)17-11-4-2-1-3-5-11/h6-7,10-11,17H,1-5,8-9H2,(H,20,21)(H,16,18,19).
What are the key properties of 4-[[5-(cyclohexylamino)-2-pyridinyl]amino]-4-oxobutanoic acid?
4-[[5-(cyclohexylamino)-2-pyridinyl]amino]-4-oxobutanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(cyclohexylamino)-2-pyridinyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 39187428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).