1-(2-amino-3-methoxypropyl)-3-benzyl-1-[4-(4-propylphenyl)phenyl]urea;ethane

C31H45N3O2 — CID 169109483

IUPAC1-(2-amino-3-methoxypropyl)-3-benzyl-1-[4-(4-propylphenyl)phenyl]urea;ethane
SMILESCC.CC.CCCc1ccc(-c2ccc(N(CC(N)COC)C(=O)NCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H33N3O2.2C2H6/c1-3-7-21-10-12-23(13-11-21)24-14-16-26(17-15-24)30(19-25(28)20-32-2)27(31)29-18-22-8-5-4-6-9-22;2*1-2/h4-6,8-17,25H,3,7,18-20,28H2,1-2H3,(H,29,31);2*1-2H3
InChIKeyDBUVZBMOIHKFQA-UHFFFAOYSA-N
MW491.72 g/mol
LogP7.05
Rot. Bonds10

About 1-(2-amino-3-methoxypropyl)-3-benzyl-1-[4-(4-propylphenyl)phenyl]urea;ethane

1-(2-amino-3-methoxypropyl)-3-benzyl-1-[4-(4-propylphenyl)phenyl]urea;ethane (PubChem CID 169109483) has the molecular formula C31H45N3O2 and a molecular weight of 491.72 g/mol. Its IUPAC name is 1-(2-amino-3-methoxypropyl)-3-benzyl-1-[4-(4-propylphenyl)phenyl]urea;ethane.

Molecular Properties

Compound Name1-(2-amino-3-methoxypropyl)-3-benzyl-1-[4-(4-propylphenyl)phenyl]urea;ethane
PubChem CID169109483
Molecular FormulaC31H45N3O2
Molecular Weight491.72 g/mol
Exact Mass491.35
IUPAC Name1-(2-amino-3-methoxypropyl)-3-benzyl-1-[4-(4-propylphenyl)phenyl]urea;ethane
SMILESCC.CC.CCCc1ccc(-c2ccc(N(CC(N)COC)C(=O)NCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H33N3O2.2C2H6/c1-3-7-21-10-12-23(13-11-21)24-14-16-26(17-15-24)30(19-25(28)20-32-2)27(31)29-18-22-8-5-4-6-9-22;2*1-2/h4-6,8-17,25H,3,7,18-20,28H2,1-2H3,(H,29,31);2*1-2H3
InChIKeyDBUVZBMOIHKFQA-UHFFFAOYSA-N
XLogP7.05
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.72
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-methoxypropyl)-3-benzyl-1-[4-(4-propylphenyl)phenyl]urea;ethane?
The IUPAC name of 1-(2-amino-3-methoxypropyl)-3-benzyl-1-[4-(4-propylphenyl)phenyl]urea;ethane (CID 169109483) is 1-(2-amino-3-methoxypropyl)-3-benzyl-1-[4-(4-propylphenyl)phenyl]urea;ethane.
What is the SMILES notation for 1-(2-amino-3-methoxypropyl)-3-benzyl-1-[4-(4-propylphenyl)phenyl]urea;ethane?
The canonical SMILES for 1-(2-amino-3-methoxypropyl)-3-benzyl-1-[4-(4-propylphenyl)phenyl]urea;ethane is CC.CC.CCCc1ccc(-c2ccc(N(CC(N)COC)C(=O)NCc3ccccc3)cc2)cc1.
What is the InChIKey of 1-(2-amino-3-methoxypropyl)-3-benzyl-1-[4-(4-propylphenyl)phenyl]urea;ethane?
The InChIKey is DBUVZBMOIHKFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2.2C2H6/c1-3-7-21-10-12-23(13-11-21)24-14-16-26(17-15-24)30(19-25(28)20-32-2)27(31)29-18-22-8-5-4-6-9-22;2*1-2/h4-6,8-17,25H,3,7,18-20,28H2,1-2H3,(H,29,31);2*1-2H3.
What are the key properties of 1-(2-amino-3-methoxypropyl)-3-benzyl-1-[4-(4-propylphenyl)phenyl]urea;ethane?
1-(2-amino-3-methoxypropyl)-3-benzyl-1-[4-(4-propylphenyl)phenyl]urea;ethane has a molecular weight of 491.72 g/mol, XLogP of 7.05, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-methoxypropyl)-3-benzyl-1-[4-(4-propylphenyl)phenyl]urea;ethane is sourced from PubChem (CID 169109483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).