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

C30H39N3O2 — CID 19820732

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-3-phenylpropyl]urea
SMILESCOc1ccc(CNC(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)Cc2ccccc2)cc1
InChIInChI=1S/C30H39N3O2/c1-21(2)27-12-9-13-28(22(3)4)29(27)33-30(34)32-20-25(18-23-10-7-6-8-11-23)31-19-24-14-16-26(35-5)17-15-24/h6-17,21-22,25,31H,18-20H2,1-5H3,(H2,32,33,34)
InChIKeyXUBAXMPEYOGPIH-UHFFFAOYSA-N
MW473.66 g/mol
LogP6.46
Rot. Bonds11

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

1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-3-phenylpropyl]urea (PubChem CID 19820732) has the molecular formula C30H39N3O2 and a molecular weight of 473.66 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-3-phenylpropyl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-3-phenylpropyl]urea
PubChem CID19820732
Molecular FormulaC30H39N3O2
Molecular Weight473.66 g/mol
Exact Mass473.30
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-3-phenylpropyl]urea
SMILESCOc1ccc(CNC(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)Cc2ccccc2)cc1
InChIInChI=1S/C30H39N3O2/c1-21(2)27-12-9-13-28(22(3)4)29(27)33-30(34)32-20-25(18-23-10-7-6-8-11-23)31-19-24-14-16-26(35-5)17-15-24/h6-17,21-22,25,31H,18-20H2,1-5H3,(H2,32,33,34)
InChIKeyXUBAXMPEYOGPIH-UHFFFAOYSA-N
XLogP6.46
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 56.46
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]-3-phenylpropyl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-3-phenylpropyl]urea (CID 19820732) is 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-3-phenylpropyl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-3-phenylpropyl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-3-phenylpropyl]urea is COc1ccc(CNC(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)Cc2ccccc2)cc1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-3-phenylpropyl]urea?
The InChIKey is XUBAXMPEYOGPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O2/c1-21(2)27-12-9-13-28(22(3)4)29(27)33-30(34)32-20-25(18-23-10-7-6-8-11-23)31-19-24-14-16-26(35-5)17-15-24/h6-17,21-22,25,31H,18-20H2,1-5H3,(H2,32,33,34).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-3-phenylpropyl]urea?
1-[2,6-di(propan-2-yl)phenyl]-3-[2-[(4-methoxyphenyl)methylamino]-3-phenylpropyl]urea has a molecular weight of 473.66 g/mol, XLogP of 6.46, 11 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]-3-phenylpropyl]urea is sourced from PubChem (CID 19820732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).