ethane;3-[[5-[2-[(4-phenylanilino)methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid

C34H43N3O3 — CID 159197439

IUPACethane;3-[[5-[2-[(4-phenylanilino)methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESCC.CC.CC.O=C(O)CCNC(=O)c1ccc(-c2ccccc2CNc2ccc(-c3ccccc3)cc2)cn1
InChIInChI=1S/C28H25N3O3.3C2H6/c32-27(33)16-17-29-28(34)26-15-12-23(19-31-26)25-9-5-4-8-22(25)18-30-24-13-10-21(11-14-24)20-6-2-1-3-7-20;3*1-2/h1-15,19,30H,16-18H2,(H,29,34)(H,32,33);3*1-2H3
InChIKeyKOVPXELQNHHNQL-UHFFFAOYSA-N
MW541.74 g/mol
LogP8.31
Rot. Bonds9

About ethane;3-[[5-[2-[(4-phenylanilino)methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid

ethane;3-[[5-[2-[(4-phenylanilino)methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 159197439) has the molecular formula C34H43N3O3 and a molecular weight of 541.74 g/mol. Its IUPAC name is ethane;3-[[5-[2-[(4-phenylanilino)methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Nameethane;3-[[5-[2-[(4-phenylanilino)methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
PubChem CID159197439
Molecular FormulaC34H43N3O3
Molecular Weight541.74 g/mol
Exact Mass541.33
IUPAC Nameethane;3-[[5-[2-[(4-phenylanilino)methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
SMILESCC.CC.CC.O=C(O)CCNC(=O)c1ccc(-c2ccccc2CNc2ccc(-c3ccccc3)cc2)cn1
InChIInChI=1S/C28H25N3O3.3C2H6/c32-27(33)16-17-29-28(34)26-15-12-23(19-31-26)25-9-5-4-8-22(25)18-30-24-13-10-21(11-14-24)20-6-2-1-3-7-20;3*1-2/h1-15,19,30H,16-18H2,(H,29,34)(H,32,33);3*1-2H3
InChIKeyKOVPXELQNHHNQL-UHFFFAOYSA-N
XLogP8.31
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.74
LogP ≤ 58.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[5-[5-chloro-2-[[4-(3-chlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71060135
3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-6-methylphenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71059948
3-[[5-[5-chloro-2-[[3-chloro-4-(2,4-dichlorophenyl)anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71059986
3-[[5-[2-[[4-[2-methyl-4-(trifluoromethyl)phenyl]anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 86766096
3-[[5-[2-[(3-chloro-4-iodoanilino)methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 123437557
3-[[5-[2-[[3-chloro-4-(2-fluoro-4-methylphenyl)anilino]methyl]-4,5-difluorophenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71060180
3-[[5-[5-chloro-2-[[3-methoxy-4-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71060094
3-[[4-[(2-hydroxyphenyl)methylamino]benzoyl]amino]propanoic acid
CID 22944663
3-[[5-[2-[[4-[2-chloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)anilino]methyl]-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 89235910
N-[(2-methoxyphenyl)methyl]-5-phenylpyridine-2-carboxamide
CID 110683577
3-[[5-[5-chloro-2-[[3-cyano-4-[4-fluoro-3-(trifluoromethyl)phenyl]anilino]methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 71060064
N-(3-methylbutyl)-5-[(2-methylphenyl)methylamino]pyridine-2-carboxamide
CID 109188286

Frequently Asked Questions

What is the IUPAC name of ethane;3-[[5-[2-[(4-phenylanilino)methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of ethane;3-[[5-[2-[(4-phenylanilino)methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid (CID 159197439) is ethane;3-[[5-[2-[(4-phenylanilino)methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for ethane;3-[[5-[2-[(4-phenylanilino)methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for ethane;3-[[5-[2-[(4-phenylanilino)methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid is CC.CC.CC.O=C(O)CCNC(=O)c1ccc(-c2ccccc2CNc2ccc(-c3ccccc3)cc2)cn1.
What is the InChIKey of ethane;3-[[5-[2-[(4-phenylanilino)methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is KOVPXELQNHHNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3.3C2H6/c32-27(33)16-17-29-28(34)26-15-12-23(19-31-26)25-9-5-4-8-22(25)18-30-24-13-10-21(11-14-24)20-6-2-1-3-7-20;3*1-2/h1-15,19,30H,16-18H2,(H,29,34)(H,32,33);3*1-2H3.
What are the key properties of ethane;3-[[5-[2-[(4-phenylanilino)methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid?
ethane;3-[[5-[2-[(4-phenylanilino)methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 541.74 g/mol, XLogP of 8.31, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[[5-[2-[(4-phenylanilino)methyl]phenyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 159197439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).