3-[[5-[4-[(2,3-dimethoxyphenyl)carbamoylamino]phenyl]-2-pyridinyl]amino]-2,2-dimethylpropanoic acid

C25H28N4O5 — CID 25204754

IUPAC3-[[5-[4-[(2,3-dimethoxyphenyl)carbamoylamino]phenyl]-2-pyridinyl]amino]-2,2-dimethylpropanoic acid
SMILESCOc1cccc(NC(=O)Nc2ccc(-c3ccc(NCC(C)(C)C(=O)O)nc3)cc2)c1OC
InChIInChI=1S/C25H28N4O5/c1-25(2,23(30)31)15-27-21-13-10-17(14-26-21)16-8-11-18(12-9-16)28-24(32)29-19-6-5-7-20(33-3)22(19)34-4/h5-14H,15H2,1-4H3,(H,26,27)(H,30,31)(H2,28,29,32)
InChIKeyJFCLHDLPBZWTJZ-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.93
Rot. Bonds9

About 3-[[5-[4-[(2,3-dimethoxyphenyl)carbamoylamino]phenyl]-2-pyridinyl]amino]-2,2-dimethylpropanoic acid

3-[[5-[4-[(2,3-dimethoxyphenyl)carbamoylamino]phenyl]-2-pyridinyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 25204754) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is 3-[[5-[4-[(2,3-dimethoxyphenyl)carbamoylamino]phenyl]-2-pyridinyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[4-[(2,3-dimethoxyphenyl)carbamoylamino]phenyl]-2-pyridinyl]amino]-2,2-dimethylpropanoic acid
PubChem CID25204754
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name3-[[5-[4-[(2,3-dimethoxyphenyl)carbamoylamino]phenyl]-2-pyridinyl]amino]-2,2-dimethylpropanoic acid
SMILESCOc1cccc(NC(=O)Nc2ccc(-c3ccc(NCC(C)(C)C(=O)O)nc3)cc2)c1OC
InChIInChI=1S/C25H28N4O5/c1-25(2,23(30)31)15-27-21-13-10-17(14-26-21)16-8-11-18(12-9-16)28-24(32)29-19-6-5-7-20(33-3)22(19)34-4/h5-14H,15H2,1-4H3,(H,26,27)(H,30,31)(H2,28,29,32)
InChIKeyJFCLHDLPBZWTJZ-UHFFFAOYSA-N
XLogP4.93
TPSA121.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[5-[4-[(2,3-dimethoxyphenyl)carbamoylamino]phenyl]-2-pyridinyl]amino]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

1-[6-[(2-methoxyphenyl)methylamino]-3-pyridinyl]-3-phenylurea
CID 113012390
1-(2,3-dimethoxyphenyl)-3-[2-hydroxy-2-(4-phenylphenyl)propyl]urea
CID 90497664
3-[(2,3-dimethoxybenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81368352
1-(2,3-dimethoxyphenyl)-3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)urea
CID 122284184
1-(2-ethoxyphenyl)-3-(4-phenylphenyl)urea
CID 108867158
4-[(2-methoxyphenyl)carbamoylamino]benzoic acid
CID 853793
1-(2,3-dimethoxyphenyl)-3-(3-imidazo[1,2-a]pyrimidin-2-ylphenyl)urea
CID 122285249
[4-[5-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]pyrimidin-2-yl]oxycyclohexyl] acetate
CID 71478393
1-(2-methoxyphenyl)-3-[4-(1-methylpyrazol-4-yl)phenyl]urea
CID 72547993
1-(2,3-dimethoxyphenyl)-3-(6-piperidin-1-ylpyrimidin-4-yl)urea
CID 90544779
1-[6-(3,4-dimethoxyanilino)-3-pyridinyl]-3-phenylurea
CID 113020117
1-[1-[(2,3-dimethoxyphenyl)methyl]pyridin-1-ium-3-yl]-3-phenylurea
CID 100963881

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-[(2,3-dimethoxyphenyl)carbamoylamino]phenyl]-2-pyridinyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[5-[4-[(2,3-dimethoxyphenyl)carbamoylamino]phenyl]-2-pyridinyl]amino]-2,2-dimethylpropanoic acid (CID 25204754) is 3-[[5-[4-[(2,3-dimethoxyphenyl)carbamoylamino]phenyl]-2-pyridinyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[5-[4-[(2,3-dimethoxyphenyl)carbamoylamino]phenyl]-2-pyridinyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[5-[4-[(2,3-dimethoxyphenyl)carbamoylamino]phenyl]-2-pyridinyl]amino]-2,2-dimethylpropanoic acid is COc1cccc(NC(=O)Nc2ccc(-c3ccc(NCC(C)(C)C(=O)O)nc3)cc2)c1OC.
What is the InChIKey of 3-[[5-[4-[(2,3-dimethoxyphenyl)carbamoylamino]phenyl]-2-pyridinyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is JFCLHDLPBZWTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-25(2,23(30)31)15-27-21-13-10-17(14-26-21)16-8-11-18(12-9-16)28-24(32)29-19-6-5-7-20(33-3)22(19)34-4/h5-14H,15H2,1-4H3,(H,26,27)(H,30,31)(H2,28,29,32).
What are the key properties of 3-[[5-[4-[(2,3-dimethoxyphenyl)carbamoylamino]phenyl]-2-pyridinyl]amino]-2,2-dimethylpropanoic acid?
3-[[5-[4-[(2,3-dimethoxyphenyl)carbamoylamino]phenyl]-2-pyridinyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 464.52 g/mol, XLogP of 4.93, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-[(2,3-dimethoxyphenyl)carbamoylamino]phenyl]-2-pyridinyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 25204754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).