2-(4-cyanoanilino)-2-[3-ethyl-5-(oxan-4-ylamino)phenyl]butanoic acid

C24H29N3O3 — CID 54291630

IUPAC2-(4-cyanoanilino)-2-[3-ethyl-5-(oxan-4-ylamino)phenyl]butanoic acid
SMILESCCc1cc(NC2CCOCC2)cc(C(CC)(Nc2ccc(C#N)cc2)C(=O)O)c1
InChIInChI=1S/C24H29N3O3/c1-3-17-13-19(15-22(14-17)26-20-9-11-30-12-10-20)24(4-2,23(28)29)27-21-7-5-18(16-25)6-8-21/h5-8,13-15,20,26-27H,3-4,9-12H2,1-2H3,(H,28,29)
InChIKeyRXXBSNASEPIFDU-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.51
Rot. Bonds8

About 2-(4-cyanoanilino)-2-[3-ethyl-5-(oxan-4-ylamino)phenyl]butanoic acid

2-(4-cyanoanilino)-2-[3-ethyl-5-(oxan-4-ylamino)phenyl]butanoic acid (PubChem CID 54291630) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-[3-ethyl-5-(oxan-4-ylamino)phenyl]butanoic acid.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-[3-ethyl-5-(oxan-4-ylamino)phenyl]butanoic acid
PubChem CID54291630
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name2-(4-cyanoanilino)-2-[3-ethyl-5-(oxan-4-ylamino)phenyl]butanoic acid
SMILESCCc1cc(NC2CCOCC2)cc(C(CC)(Nc2ccc(C#N)cc2)C(=O)O)c1
InChIInChI=1S/C24H29N3O3/c1-3-17-13-19(15-22(14-17)26-20-9-11-30-12-10-20)24(4-2,23(28)29)27-21-7-5-18(16-25)6-8-21/h5-8,13-15,20,26-27H,3-4,9-12H2,1-2H3,(H,28,29)
InChIKeyRXXBSNASEPIFDU-UHFFFAOYSA-N
XLogP4.51
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-cyanoanilino)-2-[3-(cyclopentylamino)-5-methylphenyl]butanoic acid
CID 54044853
4-(oxan-4-ylamino)benzonitrile
CID 43608433
2-(4-cyanoanilino)-2-(3-ethyl-4-propan-2-yloxyphenyl)butanoic acid
CID 54119179
2-(4-cyanoanilino)-2-(3-ethenyl-5-methoxyphenyl)butanoic acid
CID 54170947
2-(4-cyanoanilino)-2-[3-[4-(dimethylamino)phenyl]-5-methylphenyl]butanoic acid
CID 91403826
2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)butanoic acid
CID 57008301
2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)butanoic acid
CID 54006477
2-(4-cyanoanilino)-2-[3-ethoxy-5-(1H-imidazol-2-yl)phenyl]butanoic acid
CID 54185838
N-[4-(oxan-4-ylamino)phenyl]propanamide
CID 43720580
N-(3-chloro-4-ethylphenyl)oxan-4-amine
CID 118362486
2-methyl-4-(oxan-4-ylamino)benzonitrile
CID 81273340
4-(4-cyanoanilino)piperidine-1-carboxylic acid
CID 69182626

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-[3-ethyl-5-(oxan-4-ylamino)phenyl]butanoic acid?
The IUPAC name of 2-(4-cyanoanilino)-2-[3-ethyl-5-(oxan-4-ylamino)phenyl]butanoic acid (CID 54291630) is 2-(4-cyanoanilino)-2-[3-ethyl-5-(oxan-4-ylamino)phenyl]butanoic acid.
What is the SMILES notation for 2-(4-cyanoanilino)-2-[3-ethyl-5-(oxan-4-ylamino)phenyl]butanoic acid?
The canonical SMILES for 2-(4-cyanoanilino)-2-[3-ethyl-5-(oxan-4-ylamino)phenyl]butanoic acid is CCc1cc(NC2CCOCC2)cc(C(CC)(Nc2ccc(C#N)cc2)C(=O)O)c1.
What is the InChIKey of 2-(4-cyanoanilino)-2-[3-ethyl-5-(oxan-4-ylamino)phenyl]butanoic acid?
The InChIKey is RXXBSNASEPIFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-3-17-13-19(15-22(14-17)26-20-9-11-30-12-10-20)24(4-2,23(28)29)27-21-7-5-18(16-25)6-8-21/h5-8,13-15,20,26-27H,3-4,9-12H2,1-2H3,(H,28,29).
What are the key properties of 2-(4-cyanoanilino)-2-[3-ethyl-5-(oxan-4-ylamino)phenyl]butanoic acid?
2-(4-cyanoanilino)-2-[3-ethyl-5-(oxan-4-ylamino)phenyl]butanoic acid has a molecular weight of 407.51 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-[3-ethyl-5-(oxan-4-ylamino)phenyl]butanoic acid is sourced from PubChem (CID 54291630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).