3-[[4-[(4-butylphenyl)carbamoylamino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid

C21H23N5O5 — CID 15982847

IUPAC3-[[4-[(4-butylphenyl)carbamoylamino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid
SMILESCCCCc1ccc(NC(=O)Nc2nc(Cc3ccoc3C(=O)O)[nH]c2C(N)=O)cc1
InChIInChI=1S/C21H23N5O5/c1-2-3-4-12-5-7-14(8-6-12)23-21(30)26-19-16(18(22)27)24-15(25-19)11-13-9-10-31-17(13)20(28)29/h5-10H,2-4,11H2,1H3,(H2,22,27)(H,24,25)(H,28,29)(H2,23,26,30)
InChIKeyZBFWKVBVOFAVHT-UHFFFAOYSA-N
MW425.45 g/mol
LogP3.38
Rot. Bonds9

About 3-[[4-[(4-butylphenyl)carbamoylamino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid

3-[[4-[(4-butylphenyl)carbamoylamino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid (PubChem CID 15982847) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is 3-[[4-[(4-butylphenyl)carbamoylamino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[(4-butylphenyl)carbamoylamino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid
PubChem CID15982847
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name3-[[4-[(4-butylphenyl)carbamoylamino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid
SMILESCCCCc1ccc(NC(=O)Nc2nc(Cc3ccoc3C(=O)O)[nH]c2C(N)=O)cc1
InChIInChI=1S/C21H23N5O5/c1-2-3-4-12-5-7-14(8-6-12)23-21(30)26-19-16(18(22)27)24-15(25-19)11-13-9-10-31-17(13)20(28)29/h5-10H,2-4,11H2,1H3,(H2,22,27)(H,24,25)(H,28,29)(H2,23,26,30)
InChIKeyZBFWKVBVOFAVHT-UHFFFAOYSA-N
XLogP3.38
TPSA163.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[(4-butylphenyl)carbamoylamino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid with MolForge

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Related Compounds

4-[(4-butylphenyl)carbamoylamino]-2-[[5-(pentylcarbamoyl)furan-2-yl]methyl]-1H-imidazole-5-carboxamide
CID 67544859
4-[(4-butylphenyl)carbamoylamino]-2-[[5-[(4-methylpiperidin-1-yl)methoxy]furan-2-yl]methyl]-1H-imidazole-5-carboxamide
CID 70847069
4-[[5-carbamoyl-4-[(4-propan-2-ylphenyl)carbamoylamino]-1H-imidazol-2-yl]methyl]benzoic acid
CID 59508417
[4-[[5-carbamoyl-4-[(4-propan-2-ylphenyl)carbamoylamino]-1H-imidazol-2-yl]methyl]phenyl] butaneperoxoate
CID 90765112
1-(4-butylphenyl)-3-(4-ethylphenyl)urea
CID 4616049
1-(4-bromophenyl)-3-(4-butylphenyl)urea
CID 108869207
1-(4-butylphenyl)-3-naphthalen-2-ylurea
CID 17265768
N,N'-bis(4-butylphenyl)oxamide
CID 3438016
N-[5-[(4-butylphenyl)carbamoylamino]-2-[[5-(4-methylpiperidine-1-carbonyl)furan-2-yl]methyl]-1H-imidazol-4-yl]formamide
CID 91021438
1-(4-butylphenyl)-3-(1-phenylpyrazol-4-yl)urea
CID 153390159
1-(4-butylphenyl)-3-(4-ethoxyphenyl)urea
CID 108874274
1-(4-butylphenyl)-3-(3,4-dimethylphenyl)urea
CID 108894025

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-butylphenyl)carbamoylamino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[[4-[(4-butylphenyl)carbamoylamino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid (CID 15982847) is 3-[[4-[(4-butylphenyl)carbamoylamino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[[4-[(4-butylphenyl)carbamoylamino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[[4-[(4-butylphenyl)carbamoylamino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid is CCCCc1ccc(NC(=O)Nc2nc(Cc3ccoc3C(=O)O)[nH]c2C(N)=O)cc1.
What is the InChIKey of 3-[[4-[(4-butylphenyl)carbamoylamino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid?
The InChIKey is ZBFWKVBVOFAVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5/c1-2-3-4-12-5-7-14(8-6-12)23-21(30)26-19-16(18(22)27)24-15(25-19)11-13-9-10-31-17(13)20(28)29/h5-10H,2-4,11H2,1H3,(H2,22,27)(H,24,25)(H,28,29)(H2,23,26,30).
What are the key properties of 3-[[4-[(4-butylphenyl)carbamoylamino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid?
3-[[4-[(4-butylphenyl)carbamoylamino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid has a molecular weight of 425.45 g/mol, XLogP of 3.38, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-butylphenyl)carbamoylamino]-5-carbamoyl-1H-imidazol-2-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 15982847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).