2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid

C25H32N2O3 — CID 91185726

IUPAC2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid
SMILESCCCCCNC(=O)N(C)c1cccc(-c2ccc(C=C(CCC)C(=O)O)cc2)c1
InChIInChI=1S/C25H32N2O3/c1-4-6-7-16-26-25(30)27(3)23-11-8-10-21(18-23)20-14-12-19(13-15-20)17-22(9-5-2)24(28)29/h8,10-15,17-18H,4-7,9,16H2,1-3H3,(H,26,30)(H,28,29)
InChIKeyCQUUUZGOOHBYLQ-UHFFFAOYSA-N
MW408.54 g/mol
LogP5.96
Rot. Bonds10

About 2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid

2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid (PubChem CID 91185726) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid.

Molecular Properties

Compound Name2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid
PubChem CID91185726
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid
SMILESCCCCCNC(=O)N(C)c1cccc(-c2ccc(C=C(CCC)C(=O)O)cc2)c1
InChIInChI=1S/C25H32N2O3/c1-4-6-7-16-26-25(30)27(3)23-11-8-10-21(18-23)20-14-12-19(13-15-20)17-22(9-5-2)24(28)29/h8,10-15,17-18H,4-7,9,16H2,1-3H3,(H,26,30)(H,28,29)
InChIKeyCQUUUZGOOHBYLQ-UHFFFAOYSA-N
XLogP5.96
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoate
CID 68964090
(E)-2-methoxy-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 68959382
(E)-2-ethoxy-3-[4-[3-[hexylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 68961394
methyl 2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoate
CID 91429920
2-[[3-butoxy-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]methylidene]butanoic acid
CID 91431150
1-methyl-1-(3-phenylphenyl)-3-propylurea
CID 141125806
(2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 68643303
(E)-2-ethoxy-3-[6-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-pyridinyl]prop-2-enoic acid
CID 68957109
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-prop-2-enoxypropanoic acid
CID 67304404
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid
CID 10254940
(E)-3-[3-fluoro-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]prop-2-enoic acid
CID 11575170
(E)-3-[3-butoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]-2-ethoxyprop-2-enoic acid
CID 68962204

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid?
The IUPAC name of 2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid (CID 91185726) is 2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid.
What is the SMILES notation for 2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid?
The canonical SMILES for 2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid is CCCCCNC(=O)N(C)c1cccc(-c2ccc(C=C(CCC)C(=O)O)cc2)c1.
What is the InChIKey of 2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid?
The InChIKey is CQUUUZGOOHBYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-4-6-7-16-26-25(30)27(3)23-11-8-10-21(18-23)20-14-12-19(13-15-20)17-22(9-5-2)24(28)29/h8,10-15,17-18H,4-7,9,16H2,1-3H3,(H,26,30)(H,28,29).
What are the key properties of 2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid?
2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid has a molecular weight of 408.54 g/mol, XLogP of 5.96, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoic acid is sourced from PubChem (CID 91185726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).