1-[(4-methoxyphenyl)methyl]-3-[2-[3-[2-[(4-methoxyphenyl)methylcarbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea

C30H38N4O4 — CID 3488474

IUPAC1-[(4-methoxyphenyl)methyl]-3-[2-[3-[2-[(4-methoxyphenyl)methylcarbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea
SMILESCOc1ccc(CNC(=O)NC(C)(C)c2cccc(C(C)(C)NC(=O)NCc3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C30H38N4O4/c1-29(2,33-27(35)31-19-21-10-14-25(37-5)15-11-21)23-8-7-9-24(18-23)30(3,4)34-28(36)32-20-22-12-16-26(38-6)17-13-22/h7-18H,19-20H2,1-6H3,(H2,31,33,35)(H2,32,34,36)
InChIKeyPLPWQJDAIDZAJH-UHFFFAOYSA-N
MW518.66 g/mol
LogP5.17
Rot. Bonds10

About 1-[(4-methoxyphenyl)methyl]-3-[2-[3-[2-[(4-methoxyphenyl)methylcarbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea

1-[(4-methoxyphenyl)methyl]-3-[2-[3-[2-[(4-methoxyphenyl)methylcarbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea (PubChem CID 3488474) has the molecular formula C30H38N4O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[2-[3-[2-[(4-methoxyphenyl)methylcarbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[2-[3-[2-[(4-methoxyphenyl)methylcarbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea
PubChem CID3488474
Molecular FormulaC30H38N4O4
Molecular Weight518.66 g/mol
Exact Mass518.29
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[2-[3-[2-[(4-methoxyphenyl)methylcarbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea
SMILESCOc1ccc(CNC(=O)NC(C)(C)c2cccc(C(C)(C)NC(=O)NCc3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C30H38N4O4/c1-29(2,33-27(35)31-19-21-10-14-25(37-5)15-11-21)23-8-7-9-24(18-23)30(3,4)34-28(36)32-20-22-12-16-26(38-6)17-13-22/h7-18H,19-20H2,1-6H3,(H2,31,33,35)(H2,32,34,36)
InChIKeyPLPWQJDAIDZAJH-UHFFFAOYSA-N
XLogP5.17
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[2-[3-[2-[(4-methoxyphenyl)methylcarbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[2-[3-[2-[(4-methoxyphenyl)methylcarbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea (CID 3488474) is 1-[(4-methoxyphenyl)methyl]-3-[2-[3-[2-[(4-methoxyphenyl)methylcarbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[2-[3-[2-[(4-methoxyphenyl)methylcarbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[2-[3-[2-[(4-methoxyphenyl)methylcarbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea is COc1ccc(CNC(=O)NC(C)(C)c2cccc(C(C)(C)NC(=O)NCc3ccc(OC)cc3)c2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[2-[3-[2-[(4-methoxyphenyl)methylcarbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea?
The InChIKey is PLPWQJDAIDZAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O4/c1-29(2,33-27(35)31-19-21-10-14-25(37-5)15-11-21)23-8-7-9-24(18-23)30(3,4)34-28(36)32-20-22-12-16-26(38-6)17-13-22/h7-18H,19-20H2,1-6H3,(H2,31,33,35)(H2,32,34,36).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[2-[3-[2-[(4-methoxyphenyl)methylcarbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea?
1-[(4-methoxyphenyl)methyl]-3-[2-[3-[2-[(4-methoxyphenyl)methylcarbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea has a molecular weight of 518.66 g/mol, XLogP of 5.17, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[2-[3-[2-[(4-methoxyphenyl)methylcarbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea is sourced from PubChem (CID 3488474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).