3-(3-amino-2,6-diethylphenyl)-1-(2-phenylethyl)-1-(4-propan-2-ylphenyl)urea

C28H35N3O — CID 12003387

IUPAC3-(3-amino-2,6-diethylphenyl)-1-(2-phenylethyl)-1-(4-propan-2-ylphenyl)urea
SMILESCCc1ccc(N)c(CC)c1NC(=O)N(CCc1ccccc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C28H35N3O/c1-5-22-14-17-26(29)25(6-2)27(22)30-28(32)31(19-18-21-10-8-7-9-11-21)24-15-12-23(13-16-24)20(3)4/h7-17,20H,5-6,18-19,29H2,1-4H3,(H,30,32)
InChIKeyWIBKEGFRFOQDCX-UHFFFAOYSA-N
MW429.61 g/mol
LogP6.80
Rot. Bonds8

About 3-(3-amino-2,6-diethylphenyl)-1-(2-phenylethyl)-1-(4-propan-2-ylphenyl)urea

3-(3-amino-2,6-diethylphenyl)-1-(2-phenylethyl)-1-(4-propan-2-ylphenyl)urea (PubChem CID 12003387) has the molecular formula C28H35N3O and a molecular weight of 429.61 g/mol. Its IUPAC name is 3-(3-amino-2,6-diethylphenyl)-1-(2-phenylethyl)-1-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name3-(3-amino-2,6-diethylphenyl)-1-(2-phenylethyl)-1-(4-propan-2-ylphenyl)urea
PubChem CID12003387
Molecular FormulaC28H35N3O
Molecular Weight429.61 g/mol
Exact Mass429.28
IUPAC Name3-(3-amino-2,6-diethylphenyl)-1-(2-phenylethyl)-1-(4-propan-2-ylphenyl)urea
SMILESCCc1ccc(N)c(CC)c1NC(=O)N(CCc1ccccc1)c1ccc(C(C)C)cc1
InChIInChI=1S/C28H35N3O/c1-5-22-14-17-26(29)25(6-2)27(22)30-28(32)31(19-18-21-10-8-7-9-11-21)24-15-12-23(13-16-24)20(3)4/h7-17,20H,5-6,18-19,29H2,1-4H3,(H,30,32)
InChIKeyWIBKEGFRFOQDCX-UHFFFAOYSA-N
XLogP6.80
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-amino-5-chloro-2,6-diethylphenyl)-1-benzyl-1-[4-(methylamino)phenyl]urea
CID 59800771
3-(3-amino-5-chloro-2,6-diethylphenyl)-1-(cyclohexylmethyl)-1-(4-propan-2-ylphenyl)urea
CID 59800748
N-[2-(N-acetyl-4-propan-2-ylanilino)ethyl]-3-phenylpropanamide
CID 113058709
1,4-di(propan-2-yl)benzene;propylbenzene
CID 174543060
N-(2,6-diethylphenyl)-3-(4-propan-2-ylphenyl)propanamide
CID 19221408
3-(N-benzyl-4-propan-2-ylanilino)propanoic acid
CID 82317290
cumene;ethane;methane;propylbenzene
CID 142505404
3-phenyl-N-(4-propan-2-ylphenyl)propanamide
CID 819687
(2S)-2-[2-phenylethyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propan-2-ylpropanamide
CID 100725909
N-methyl-2-[2-phenylethyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide
CID 132657119
3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(4-chlorophenyl)methyl]-1-[4-(dimethylamino)phenyl]urea
CID 59800756
2-(N-acetyl-4-propan-2-ylanilino)-N-phenylacetamide
CID 113169827

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2,6-diethylphenyl)-1-(2-phenylethyl)-1-(4-propan-2-ylphenyl)urea?
The IUPAC name of 3-(3-amino-2,6-diethylphenyl)-1-(2-phenylethyl)-1-(4-propan-2-ylphenyl)urea (CID 12003387) is 3-(3-amino-2,6-diethylphenyl)-1-(2-phenylethyl)-1-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 3-(3-amino-2,6-diethylphenyl)-1-(2-phenylethyl)-1-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 3-(3-amino-2,6-diethylphenyl)-1-(2-phenylethyl)-1-(4-propan-2-ylphenyl)urea is CCc1ccc(N)c(CC)c1NC(=O)N(CCc1ccccc1)c1ccc(C(C)C)cc1.
What is the InChIKey of 3-(3-amino-2,6-diethylphenyl)-1-(2-phenylethyl)-1-(4-propan-2-ylphenyl)urea?
The InChIKey is WIBKEGFRFOQDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O/c1-5-22-14-17-26(29)25(6-2)27(22)30-28(32)31(19-18-21-10-8-7-9-11-21)24-15-12-23(13-16-24)20(3)4/h7-17,20H,5-6,18-19,29H2,1-4H3,(H,30,32).
What are the key properties of 3-(3-amino-2,6-diethylphenyl)-1-(2-phenylethyl)-1-(4-propan-2-ylphenyl)urea?
3-(3-amino-2,6-diethylphenyl)-1-(2-phenylethyl)-1-(4-propan-2-ylphenyl)urea has a molecular weight of 429.61 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2,6-diethylphenyl)-1-(2-phenylethyl)-1-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 12003387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).