1-[4-[2-methyl-4-(4-propan-2-ylphenoxy)butan-2-yl]phenyl]-3-phenylurea

C27H32N2O2 — CID 142994070

IUPAC1-[4-[2-methyl-4-(4-propan-2-ylphenoxy)butan-2-yl]phenyl]-3-phenylurea
SMILESCC(C)c1ccc(OCCC(C)(C)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C27H32N2O2/c1-20(2)21-10-16-25(17-11-21)31-19-18-27(3,4)22-12-14-24(15-13-22)29-26(30)28-23-8-6-5-7-9-23/h5-17,20H,18-19H2,1-4H3,(H2,28,29,30)
InChIKeyMARVIGSPJMAMQL-UHFFFAOYSA-N
MW416.57 g/mol
LogP7.20
Rot. Bonds8

About 1-[4-[2-methyl-4-(4-propan-2-ylphenoxy)butan-2-yl]phenyl]-3-phenylurea

1-[4-[2-methyl-4-(4-propan-2-ylphenoxy)butan-2-yl]phenyl]-3-phenylurea (PubChem CID 142994070) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 1-[4-[2-methyl-4-(4-propan-2-ylphenoxy)butan-2-yl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[2-methyl-4-(4-propan-2-ylphenoxy)butan-2-yl]phenyl]-3-phenylurea
PubChem CID142994070
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Name1-[4-[2-methyl-4-(4-propan-2-ylphenoxy)butan-2-yl]phenyl]-3-phenylurea
SMILESCC(C)c1ccc(OCCC(C)(C)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C27H32N2O2/c1-20(2)21-10-16-25(17-11-21)31-19-18-27(3,4)22-12-14-24(15-13-22)29-26(30)28-23-8-6-5-7-9-23/h5-17,20H,18-19H2,1-4H3,(H2,28,29,30)
InChIKeyMARVIGSPJMAMQL-UHFFFAOYSA-N
XLogP7.20
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methyl-2-phenylpropyl)-3-(4-propan-2-ylphenyl)urea
CID 113213273
4-phenoxy-N-(4-propan-2-ylphenyl)butanamide
CID 21367289
1-(4-methoxyphenyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]urea
CID 112972614
1-[2-(4-methoxyphenoxy)ethyl]-3-(4-propan-2-ylphenyl)urea
CID 108990560
N-[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]-2-methylpropanamide
CID 163343246
4-propan-2-yl-N-(4-propoxyphenyl)benzamide
CID 17177442
1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000604
N-(4-phenoxyphenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 1320918
2-[4-(2-methylbutan-2-yl)phenoxy]-N-[4-(2-phenoxyethoxy)phenyl]acetamide
CID 17093306
1-(2,2-diphenylethyl)-3-(4-propan-2-ylphenyl)urea
CID 3343783
4-methyl-4-[(4-propan-2-ylphenyl)carbamoylamino]pentanoic acid
CID 62050370
1-(4-tert-butylphenyl)-3-(4-ethoxyphenyl)urea
CID 108874354

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methyl-4-(4-propan-2-ylphenoxy)butan-2-yl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[2-methyl-4-(4-propan-2-ylphenoxy)butan-2-yl]phenyl]-3-phenylurea (CID 142994070) is 1-[4-[2-methyl-4-(4-propan-2-ylphenoxy)butan-2-yl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[2-methyl-4-(4-propan-2-ylphenoxy)butan-2-yl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[2-methyl-4-(4-propan-2-ylphenoxy)butan-2-yl]phenyl]-3-phenylurea is CC(C)c1ccc(OCCC(C)(C)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1.
What is the InChIKey of 1-[4-[2-methyl-4-(4-propan-2-ylphenoxy)butan-2-yl]phenyl]-3-phenylurea?
The InChIKey is MARVIGSPJMAMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-20(2)21-10-16-25(17-11-21)31-19-18-27(3,4)22-12-14-24(15-13-22)29-26(30)28-23-8-6-5-7-9-23/h5-17,20H,18-19H2,1-4H3,(H2,28,29,30).
What are the key properties of 1-[4-[2-methyl-4-(4-propan-2-ylphenoxy)butan-2-yl]phenyl]-3-phenylurea?
1-[4-[2-methyl-4-(4-propan-2-ylphenoxy)butan-2-yl]phenyl]-3-phenylurea has a molecular weight of 416.57 g/mol, XLogP of 7.20, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methyl-4-(4-propan-2-ylphenoxy)butan-2-yl]phenyl]-3-phenylurea is sourced from PubChem (CID 142994070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).