3-(3-amino-5-chloro-2,6-diethylphenyl)-1-(cyclohexylmethyl)-1-(4-propan-2-ylphenyl)urea

C27H38ClN3O — CID 59800748

IUPAC3-(3-amino-5-chloro-2,6-diethylphenyl)-1-(cyclohexylmethyl)-1-(4-propan-2-ylphenyl)urea
SMILESCCc1c(N)cc(Cl)c(CC)c1NC(=O)N(CC1CCCCC1)c1ccc(C(C)C)cc1
InChIInChI=1S/C27H38ClN3O/c1-5-22-24(28)16-25(29)23(6-2)26(22)30-27(32)31(17-19-10-8-7-9-11-19)21-14-12-20(13-15-21)18(3)4/h12-16,18-19H,5-11,17,29H2,1-4H3,(H,30,32)
InChIKeyRMIGASGHGWHYGE-UHFFFAOYSA-N
MW456.07 g/mol
LogP7.79
Rot. Bonds7

About 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-(cyclohexylmethyl)-1-(4-propan-2-ylphenyl)urea

3-(3-amino-5-chloro-2,6-diethylphenyl)-1-(cyclohexylmethyl)-1-(4-propan-2-ylphenyl)urea (PubChem CID 59800748) has the molecular formula C27H38ClN3O and a molecular weight of 456.07 g/mol. Its IUPAC name is 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-(cyclohexylmethyl)-1-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name3-(3-amino-5-chloro-2,6-diethylphenyl)-1-(cyclohexylmethyl)-1-(4-propan-2-ylphenyl)urea
PubChem CID59800748
Molecular FormulaC27H38ClN3O
Molecular Weight456.07 g/mol
Exact Mass455.27
IUPAC Name3-(3-amino-5-chloro-2,6-diethylphenyl)-1-(cyclohexylmethyl)-1-(4-propan-2-ylphenyl)urea
SMILESCCc1c(N)cc(Cl)c(CC)c1NC(=O)N(CC1CCCCC1)c1ccc(C(C)C)cc1
InChIInChI=1S/C27H38ClN3O/c1-5-22-24(28)16-25(29)23(6-2)26(22)30-27(32)31(17-19-10-8-7-9-11-19)21-14-12-20(13-15-21)18(3)4/h12-16,18-19H,5-11,17,29H2,1-4H3,(H,30,32)
InChIKeyRMIGASGHGWHYGE-UHFFFAOYSA-N
XLogP7.79
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.07
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-(cyclohexylmethyl)-1-(4-propan-2-ylphenyl)urea?
The IUPAC name of 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-(cyclohexylmethyl)-1-(4-propan-2-ylphenyl)urea (CID 59800748) is 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-(cyclohexylmethyl)-1-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-(cyclohexylmethyl)-1-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-(cyclohexylmethyl)-1-(4-propan-2-ylphenyl)urea is CCc1c(N)cc(Cl)c(CC)c1NC(=O)N(CC1CCCCC1)c1ccc(C(C)C)cc1.
What is the InChIKey of 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-(cyclohexylmethyl)-1-(4-propan-2-ylphenyl)urea?
The InChIKey is RMIGASGHGWHYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClN3O/c1-5-22-24(28)16-25(29)23(6-2)26(22)30-27(32)31(17-19-10-8-7-9-11-19)21-14-12-20(13-15-21)18(3)4/h12-16,18-19H,5-11,17,29H2,1-4H3,(H,30,32).
What are the key properties of 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-(cyclohexylmethyl)-1-(4-propan-2-ylphenyl)urea?
3-(3-amino-5-chloro-2,6-diethylphenyl)-1-(cyclohexylmethyl)-1-(4-propan-2-ylphenyl)urea has a molecular weight of 456.07 g/mol, XLogP of 7.79, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-(cyclohexylmethyl)-1-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 59800748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).