1,1,3-tris[[4-(2-methylpropoxy)phenyl]methyl]urea

C34H46N2O4 — CID 175674842

IUPAC1,1,3-tris[[4-(2-methylpropoxy)phenyl]methyl]urea
SMILESCC(C)COc1ccc(CNC(=O)N(Cc2ccc(OCC(C)C)cc2)Cc2ccc(OCC(C)C)cc2)cc1
InChIInChI=1S/C34H46N2O4/c1-25(2)22-38-31-13-7-28(8-14-31)19-35-34(37)36(20-29-9-15-32(16-10-29)39-23-26(3)4)21-30-11-17-33(18-12-30)40-24-27(5)6/h7-18,25-27H,19-24H2,1-6H3,(H,35,37)
InChIKeyCAYSUZZTSKUQOB-UHFFFAOYSA-N
MW546.75 g/mol
LogP7.70
Rot. Bonds15

About 1,1,3-tris[[4-(2-methylpropoxy)phenyl]methyl]urea

1,1,3-tris[[4-(2-methylpropoxy)phenyl]methyl]urea (PubChem CID 175674842) has the molecular formula C34H46N2O4 and a molecular weight of 546.75 g/mol. Its IUPAC name is 1,1,3-tris[[4-(2-methylpropoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1,1,3-tris[[4-(2-methylpropoxy)phenyl]methyl]urea
PubChem CID175674842
Molecular FormulaC34H46N2O4
Molecular Weight546.75 g/mol
Exact Mass546.35
IUPAC Name1,1,3-tris[[4-(2-methylpropoxy)phenyl]methyl]urea
SMILESCC(C)COc1ccc(CNC(=O)N(Cc2ccc(OCC(C)C)cc2)Cc2ccc(OCC(C)C)cc2)cc1
InChIInChI=1S/C34H46N2O4/c1-25(2)22-38-31-13-7-28(8-14-31)19-35-34(37)36(20-29-9-15-32(16-10-29)39-23-26(3)4)21-30-11-17-33(18-12-30)40-24-27(5)6/h7-18,25-27H,19-24H2,1-6H3,(H,35,37)
InChIKeyCAYSUZZTSKUQOB-UHFFFAOYSA-N
XLogP7.70
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.75
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-diethyl-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 60547827
1,3-bis[[4-(2-methylpropoxy)phenyl]methyl]urea;ethane
CID 143580549
1-tert-butyl-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 110774962
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111874553
1-methyl-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 86855141
4-(2-methylpropoxy)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 43911075
N-[[4-(2-methylpropoxy)phenyl]methyl]furan-2-carboxamide
CID 110781155
ethane-1,1-disulfonic acid;[4-(2-methylpropoxy)phenyl]methylurea
CID 174650306
N,N-diethyl-4-(2-methylpropoxy)benzamide
CID 60635917
3-[(4-ethoxyphenyl)methyl]-1,1-dipropylurea
CID 108884488
N-[[4-(2-methylpropoxy)phenyl]methyl]-1-phenylmethanamine
CID 39369134
but-2-enedioic acid;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 66861998

Frequently Asked Questions

What is the IUPAC name of 1,1,3-tris[[4-(2-methylpropoxy)phenyl]methyl]urea?
The IUPAC name of 1,1,3-tris[[4-(2-methylpropoxy)phenyl]methyl]urea (CID 175674842) is 1,1,3-tris[[4-(2-methylpropoxy)phenyl]methyl]urea.
What is the SMILES notation for 1,1,3-tris[[4-(2-methylpropoxy)phenyl]methyl]urea?
The canonical SMILES for 1,1,3-tris[[4-(2-methylpropoxy)phenyl]methyl]urea is CC(C)COc1ccc(CNC(=O)N(Cc2ccc(OCC(C)C)cc2)Cc2ccc(OCC(C)C)cc2)cc1.
What is the InChIKey of 1,1,3-tris[[4-(2-methylpropoxy)phenyl]methyl]urea?
The InChIKey is CAYSUZZTSKUQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O4/c1-25(2)22-38-31-13-7-28(8-14-31)19-35-34(37)36(20-29-9-15-32(16-10-29)39-23-26(3)4)21-30-11-17-33(18-12-30)40-24-27(5)6/h7-18,25-27H,19-24H2,1-6H3,(H,35,37).
What are the key properties of 1,1,3-tris[[4-(2-methylpropoxy)phenyl]methyl]urea?
1,1,3-tris[[4-(2-methylpropoxy)phenyl]methyl]urea has a molecular weight of 546.75 g/mol, XLogP of 7.70, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-tris[[4-(2-methylpropoxy)phenyl]methyl]urea is sourced from PubChem (CID 175674842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).