1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-2-phenylethyl]urea

C29H37N3O2 — CID 10344201

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-2-phenylethyl]urea
SMILESCOc1ccc(CNC(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)cc1
InChIInChI=1S/C29H37N3O2/c1-20(2)25-12-9-13-26(21(3)4)28(25)32-29(33)31-19-27(23-10-7-6-8-11-23)30-18-22-14-16-24(34-5)17-15-22/h6-17,20-21,27,30H,18-19H2,1-5H3,(H2,31,32,33)
InChIKeyDYORENMOYLYMBP-UHFFFAOYSA-N
MW459.63 g/mol
LogP6.59
Rot. Bonds10

About 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-2-phenylethyl]urea

1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-2-phenylethyl]urea (PubChem CID 10344201) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-2-phenylethyl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-2-phenylethyl]urea
PubChem CID10344201
Molecular FormulaC29H37N3O2
Molecular Weight459.63 g/mol
Exact Mass459.29
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-2-phenylethyl]urea
SMILESCOc1ccc(CNC(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)cc1
InChIInChI=1S/C29H37N3O2/c1-20(2)25-12-9-13-26(21(3)4)28(25)32-29(33)31-19-27(23-10-7-6-8-11-23)30-18-22-14-16-24(34-5)17-15-22/h6-17,20-21,27,30H,18-19H2,1-5H3,(H2,31,32,33)
InChIKeyDYORENMOYLYMBP-UHFFFAOYSA-N
XLogP6.59
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-2-phenylethyl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-2-phenylethyl]urea (CID 10344201) is 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-2-phenylethyl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-2-phenylethyl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-2-phenylethyl]urea is COc1ccc(CNC(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)cc1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-2-phenylethyl]urea?
The InChIKey is DYORENMOYLYMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-20(2)25-12-9-13-26(21(3)4)28(25)32-29(33)31-19-27(23-10-7-6-8-11-23)30-18-22-14-16-24(34-5)17-15-22/h6-17,20-21,27,30H,18-19H2,1-5H3,(H2,31,32,33).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-2-phenylethyl]urea?
1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-2-phenylethyl]urea has a molecular weight of 459.63 g/mol, XLogP of 6.59, 10 rotatable bonds, 3 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-[2-[(4-methoxyphenyl)methylamino]-2-phenylethyl]urea is sourced from PubChem (CID 10344201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).