3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)-1-[(2,3,4-trimethoxyphenyl)methyl]urea

C35H46N2O4 — CID 19935210

IUPAC3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)-1-[(2,3,4-trimethoxyphenyl)methyl]urea
SMILESCOc1ccc(CN(C(=O)Nc2c(C(C)C)cccc2C(C)C)C2CCC(c3ccccc3)CC2)c(OC)c1OC
InChIInChI=1S/C35H46N2O4/c1-23(2)29-14-11-15-30(24(3)4)32(29)36-35(38)37(22-27-18-21-31(39-5)34(41-7)33(27)40-6)28-19-16-26(17-20-28)25-12-9-8-10-13-25/h8-15,18,21,23-24,26,28H,16-17,19-20,22H2,1-7H3,(H,36,38)
InChIKeyDXRMZVDXGCIEGJ-UHFFFAOYSA-N
MW558.76 g/mol
LogP8.72
Rot. Bonds10

About 3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)-1-[(2,3,4-trimethoxyphenyl)methyl]urea

3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)-1-[(2,3,4-trimethoxyphenyl)methyl]urea (PubChem CID 19935210) has the molecular formula C35H46N2O4 and a molecular weight of 558.76 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)-1-[(2,3,4-trimethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)-1-[(2,3,4-trimethoxyphenyl)methyl]urea
PubChem CID19935210
Molecular FormulaC35H46N2O4
Molecular Weight558.76 g/mol
Exact Mass558.35
IUPAC Name3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)-1-[(2,3,4-trimethoxyphenyl)methyl]urea
SMILESCOc1ccc(CN(C(=O)Nc2c(C(C)C)cccc2C(C)C)C2CCC(c3ccccc3)CC2)c(OC)c1OC
InChIInChI=1S/C35H46N2O4/c1-23(2)29-14-11-15-30(24(3)4)32(29)36-35(38)37(22-27-18-21-31(39-5)34(41-7)33(27)40-6)28-19-16-26(17-20-28)25-12-9-8-10-13-25/h8-15,18,21,23-24,26,28H,16-17,19-20,22H2,1-7H3,(H,36,38)
InChIKeyDXRMZVDXGCIEGJ-UHFFFAOYSA-N
XLogP8.72
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.76
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)-1-[(2,3,4-trimethoxyphenyl)methyl]urea?
The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)-1-[(2,3,4-trimethoxyphenyl)methyl]urea (CID 19935210) is 3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)-1-[(2,3,4-trimethoxyphenyl)methyl]urea.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)-1-[(2,3,4-trimethoxyphenyl)methyl]urea?
The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)-1-[(2,3,4-trimethoxyphenyl)methyl]urea is COc1ccc(CN(C(=O)Nc2c(C(C)C)cccc2C(C)C)C2CCC(c3ccccc3)CC2)c(OC)c1OC.
What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)-1-[(2,3,4-trimethoxyphenyl)methyl]urea?
The InChIKey is DXRMZVDXGCIEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N2O4/c1-23(2)29-14-11-15-30(24(3)4)32(29)36-35(38)37(22-27-18-21-31(39-5)34(41-7)33(27)40-6)28-19-16-26(17-20-28)25-12-9-8-10-13-25/h8-15,18,21,23-24,26,28H,16-17,19-20,22H2,1-7H3,(H,36,38).
What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)-1-[(2,3,4-trimethoxyphenyl)methyl]urea?
3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)-1-[(2,3,4-trimethoxyphenyl)methyl]urea has a molecular weight of 558.76 g/mol, XLogP of 8.72, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylcyclohexyl)-1-[(2,3,4-trimethoxyphenyl)methyl]urea is sourced from PubChem (CID 19935210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).