1,3-bis[[4-(2-methylpropoxy)phenyl]methyl]urea;ethane

C25H38N2O3 — CID 143580549

IUPAC1,3-bis[[4-(2-methylpropoxy)phenyl]methyl]urea;ethane
SMILESCC.CC(C)COc1ccc(CNC(=O)NCc2ccc(OCC(C)C)cc2)cc1
InChIInChI=1S/C23H32N2O3.C2H6/c1-17(2)15-27-21-9-5-19(6-10-21)13-24-23(26)25-14-20-7-11-22(12-8-20)28-16-18(3)4;1-2/h5-12,17-18H,13-16H2,1-4H3,(H2,24,25,26);1-2H3
InChIKeyVONHHGFHFWWHEC-UHFFFAOYSA-N
MW414.59 g/mol
LogP5.78
Rot. Bonds10

About 1,3-bis[[4-(2-methylpropoxy)phenyl]methyl]urea;ethane

1,3-bis[[4-(2-methylpropoxy)phenyl]methyl]urea;ethane (PubChem CID 143580549) has the molecular formula C25H38N2O3 and a molecular weight of 414.59 g/mol. Its IUPAC name is 1,3-bis[[4-(2-methylpropoxy)phenyl]methyl]urea;ethane.

Molecular Properties

Compound Name1,3-bis[[4-(2-methylpropoxy)phenyl]methyl]urea;ethane
PubChem CID143580549
Molecular FormulaC25H38N2O3
Molecular Weight414.59 g/mol
Exact Mass414.29
IUPAC Name1,3-bis[[4-(2-methylpropoxy)phenyl]methyl]urea;ethane
SMILESCC.CC(C)COc1ccc(CNC(=O)NCc2ccc(OCC(C)C)cc2)cc1
InChIInChI=1S/C23H32N2O3.C2H6/c1-17(2)15-27-21-9-5-19(6-10-21)13-24-23(26)25-14-20-7-11-22(12-8-20)28-16-18(3)4;1-2/h5-12,17-18H,13-16H2,1-4H3,(H2,24,25,26);1-2H3
InChIKeyVONHHGFHFWWHEC-UHFFFAOYSA-N
XLogP5.78
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 110774962
1,1,3-tris[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 175674842
1,1-diethyl-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 60547827
4-(2-methylpropoxy)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 43911075
ethane-1,1-disulfonic acid;[4-(2-methylpropoxy)phenyl]methylurea
CID 174650306
N-[[4-(2-methylpropoxy)phenyl]methyl]furan-2-carboxamide
CID 110781155
1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 47066128
1,2-dimethyl-3-[[4-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110913272
1-[(4-ethoxyphenyl)methyl]-3-ethylurea
CID 108884423
1-(2-methylpropyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 47024767
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(2-methylpropoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111874553
ethane;1-[4-(2-methylpropoxy)phenyl]butan-2-one
CID 142534707

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[4-(2-methylpropoxy)phenyl]methyl]urea;ethane?
The IUPAC name of 1,3-bis[[4-(2-methylpropoxy)phenyl]methyl]urea;ethane (CID 143580549) is 1,3-bis[[4-(2-methylpropoxy)phenyl]methyl]urea;ethane.
What is the SMILES notation for 1,3-bis[[4-(2-methylpropoxy)phenyl]methyl]urea;ethane?
The canonical SMILES for 1,3-bis[[4-(2-methylpropoxy)phenyl]methyl]urea;ethane is CC.CC(C)COc1ccc(CNC(=O)NCc2ccc(OCC(C)C)cc2)cc1.
What is the InChIKey of 1,3-bis[[4-(2-methylpropoxy)phenyl]methyl]urea;ethane?
The InChIKey is VONHHGFHFWWHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3.C2H6/c1-17(2)15-27-21-9-5-19(6-10-21)13-24-23(26)25-14-20-7-11-22(12-8-20)28-16-18(3)4;1-2/h5-12,17-18H,13-16H2,1-4H3,(H2,24,25,26);1-2H3.
What are the key properties of 1,3-bis[[4-(2-methylpropoxy)phenyl]methyl]urea;ethane?
1,3-bis[[4-(2-methylpropoxy)phenyl]methyl]urea;ethane has a molecular weight of 414.59 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[4-(2-methylpropoxy)phenyl]methyl]urea;ethane is sourced from PubChem (CID 143580549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).