1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(2-methoxyphenyl)methylideneamino]-2-phenylethyl]urea

C29H35N3O2 — CID 10321884

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(2-methoxyphenyl)methylideneamino]-2-phenylethyl]urea
SMILESCOc1ccccc1/C=N/[C@@H](CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIInChI=1S/C29H35N3O2/c1-20(2)24-15-11-16-25(21(3)4)28(24)32-29(33)31-19-26(22-12-7-6-8-13-22)30-18-23-14-9-10-17-27(23)34-5/h6-18,20-21,26H,19H2,1-5H3,(H2,31,32,33)/b30-18+/t26-/m0/s1
InChIKeyVMOJLWJUEWVNST-TWKIEXGSSA-N
MW457.62 g/mol
LogP6.92
Rot. Bonds9

About 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(2-methoxyphenyl)methylideneamino]-2-phenylethyl]urea

1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(2-methoxyphenyl)methylideneamino]-2-phenylethyl]urea (PubChem CID 10321884) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(2-methoxyphenyl)methylideneamino]-2-phenylethyl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(2-methoxyphenyl)methylideneamino]-2-phenylethyl]urea
PubChem CID10321884
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(2-methoxyphenyl)methylideneamino]-2-phenylethyl]urea
SMILESCOc1ccccc1/C=N/[C@@H](CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1
InChIInChI=1S/C29H35N3O2/c1-20(2)24-15-11-16-25(21(3)4)28(24)32-29(33)31-19-26(22-12-7-6-8-13-22)30-18-23-14-9-10-17-27(23)34-5/h6-18,20-21,26H,19H2,1-5H3,(H2,31,32,33)/b30-18+/t26-/m0/s1
InChIKeyVMOJLWJUEWVNST-TWKIEXGSSA-N
XLogP6.92
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(2-methoxyphenyl)methylideneamino]-2-phenylethyl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(2-methoxyphenyl)methylideneamino]-2-phenylethyl]urea (CID 10321884) is 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(2-methoxyphenyl)methylideneamino]-2-phenylethyl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(2-methoxyphenyl)methylideneamino]-2-phenylethyl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(2-methoxyphenyl)methylideneamino]-2-phenylethyl]urea is COc1ccccc1/C=N/[C@@H](CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(2-methoxyphenyl)methylideneamino]-2-phenylethyl]urea?
The InChIKey is VMOJLWJUEWVNST-TWKIEXGSSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-20(2)24-15-11-16-25(21(3)4)28(24)32-29(33)31-19-26(22-12-7-6-8-13-22)30-18-23-14-9-10-17-27(23)34-5/h6-18,20-21,26H,19H2,1-5H3,(H2,31,32,33)/b30-18+/t26-/m0/s1.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(2-methoxyphenyl)methylideneamino]-2-phenylethyl]urea?
1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(2-methoxyphenyl)methylideneamino]-2-phenylethyl]urea has a molecular weight of 457.62 g/mol, XLogP of 6.92, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[(2R)-2-[(2-methoxyphenyl)methylideneamino]-2-phenylethyl]urea is sourced from PubChem (CID 10321884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).