1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1R,3R)-3-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]cyclohexyl]methyl]urea

C30H44N4O6 — CID 94855250

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1R,3R)-3-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]cyclohexyl]methyl]urea
SMILESCOc1ccc(CCNC(=O)NC[C@@H]2CCC[C@@H](CNC(=O)NCCc3ccc(OC)c(OC)c3)C2)cc1OC
InChIInChI=1S/C30H44N4O6/c1-37-25-10-8-21(17-27(25)39-3)12-14-31-29(35)33-19-23-6-5-7-24(16-23)20-34-30(36)32-15-13-22-9-11-26(38-2)28(18-22)40-4/h8-11,17-18,23-24H,5-7,12-16,19-20H2,1-4H3,(H2,31,33,35)(H2,32,34,36)/t23-,24-/m1/s1
InChIKeyRPWVMXZPJIRTMF-DNQXCXABSA-N
MW556.70 g/mol
LogP3.91
Rot. Bonds14

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1R,3R)-3-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]cyclohexyl]methyl]urea

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1R,3R)-3-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]cyclohexyl]methyl]urea (PubChem CID 94855250) has the molecular formula C30H44N4O6 and a molecular weight of 556.70 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1R,3R)-3-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]cyclohexyl]methyl]urea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1R,3R)-3-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]cyclohexyl]methyl]urea
PubChem CID94855250
Molecular FormulaC30H44N4O6
Molecular Weight556.70 g/mol
Exact Mass556.33
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1R,3R)-3-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]cyclohexyl]methyl]urea
SMILESCOc1ccc(CCNC(=O)NC[C@@H]2CCC[C@@H](CNC(=O)NCCc3ccc(OC)c(OC)c3)C2)cc1OC
InChIInChI=1S/C30H44N4O6/c1-37-25-10-8-21(17-27(25)39-3)12-14-31-29(35)33-19-23-6-5-7-24(16-23)20-34-30(36)32-15-13-22-9-11-26(38-2)28(18-22)40-4/h8-11,17-18,23-24H,5-7,12-16,19-20H2,1-4H3,(H2,31,33,35)(H2,32,34,36)/t23-,24-/m1/s1
InChIKeyRPWVMXZPJIRTMF-DNQXCXABSA-N
XLogP3.91
TPSA119.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.70
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1R,3R)-3-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]cyclohexyl]methyl]urea with MolForge

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Related Compounds

1-[2-(4-fluoro-3-methoxyphenyl)ethyl]-3-[[(1S,3S)-3-hydroxycyclopentyl]methyl]urea
CID 99858814
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 51290944
N-[[(1S,3R)-3-[[(3,4-dimethoxybenzoyl)amino]methyl]cyclohexyl]methyl]-3,4-dimethoxybenzamide
CID 1104771
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751609
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891453
1-[2-(4-bromophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108891454
2-(cyclobutylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111025158
1-[(E)-2-cyclopropylethenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108915719
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxypropyl)urea
CID 108891349
N'-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 4550942
1-cyclohexyl-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]urea
CID 108891509

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1R,3R)-3-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]cyclohexyl]methyl]urea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1R,3R)-3-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]cyclohexyl]methyl]urea (CID 94855250) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1R,3R)-3-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]cyclohexyl]methyl]urea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1R,3R)-3-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]cyclohexyl]methyl]urea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1R,3R)-3-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]cyclohexyl]methyl]urea is COc1ccc(CCNC(=O)NC[C@@H]2CCC[C@@H](CNC(=O)NCCc3ccc(OC)c(OC)c3)C2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1R,3R)-3-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]cyclohexyl]methyl]urea?
The InChIKey is RPWVMXZPJIRTMF-DNQXCXABSA-N. The full InChI is InChI=1S/C30H44N4O6/c1-37-25-10-8-21(17-27(25)39-3)12-14-31-29(35)33-19-23-6-5-7-24(16-23)20-34-30(36)32-15-13-22-9-11-26(38-2)28(18-22)40-4/h8-11,17-18,23-24H,5-7,12-16,19-20H2,1-4H3,(H2,31,33,35)(H2,32,34,36)/t23-,24-/m1/s1.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1R,3R)-3-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]cyclohexyl]methyl]urea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1R,3R)-3-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]cyclohexyl]methyl]urea has a molecular weight of 556.70 g/mol, XLogP of 3.91, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1R,3R)-3-[[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]methyl]cyclohexyl]methyl]urea is sourced from PubChem (CID 94855250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).