1-(3,4,5-trimethoxyphenyl)-3-[2-[3-[2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea

C32H42N4O8 — CID 43835557

IUPAC1-(3,4,5-trimethoxyphenyl)-3-[2-[3-[2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea
SMILESCOc1cc(NC(=O)NC(C)(C)c2cccc(C(C)(C)NC(=O)Nc3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC
InChIInChI=1S/C32H42N4O8/c1-31(2,35-29(37)33-21-15-23(39-5)27(43-9)24(16-21)40-6)19-12-11-13-20(14-19)32(3,4)36-30(38)34-22-17-25(41-7)28(44-10)26(18-22)42-8/h11-18H,1-10H3,(H2,33,35,37)(H2,34,36,38)
InChIKeyKKKHDQSAEJFNRI-UHFFFAOYSA-N
MW610.71 g/mol
LogP5.85
Rot. Bonds12

About 1-(3,4,5-trimethoxyphenyl)-3-[2-[3-[2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea

1-(3,4,5-trimethoxyphenyl)-3-[2-[3-[2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea (PubChem CID 43835557) has the molecular formula C32H42N4O8 and a molecular weight of 610.71 g/mol. Its IUPAC name is 1-(3,4,5-trimethoxyphenyl)-3-[2-[3-[2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea.

Molecular Properties

Compound Name1-(3,4,5-trimethoxyphenyl)-3-[2-[3-[2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea
PubChem CID43835557
Molecular FormulaC32H42N4O8
Molecular Weight610.71 g/mol
Exact Mass610.30
IUPAC Name1-(3,4,5-trimethoxyphenyl)-3-[2-[3-[2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea
SMILESCOc1cc(NC(=O)NC(C)(C)c2cccc(C(C)(C)NC(=O)Nc3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC
InChIInChI=1S/C32H42N4O8/c1-31(2,35-29(37)33-21-15-23(39-5)27(43-9)24(16-21)40-6)19-12-11-13-20(14-19)32(3,4)36-30(38)34-22-17-25(41-7)28(44-10)26(18-22)42-8/h11-18H,1-10H3,(H2,33,35,37)(H2,34,36,38)
InChIKeyKKKHDQSAEJFNRI-UHFFFAOYSA-N
XLogP5.85
TPSA137.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-(3,4,5-trimethoxyphenyl)-3-[2-[3-[2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea with MolForge

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Related Compounds

1-[2-(4-fluorophenyl)propan-2-yl]-3-(3,4,5-trimethoxyphenyl)urea
CID 113216229
1-methyl-3-(3,4,5-trimethoxyphenyl)urea
CID 17171369
1-(2,6-diethylphenyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 108866635
1-(2,6-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)propan-2-yl]urea
CID 113216737
4-methyl-4-phenyl-N-(3,4,5-trimethoxyphenyl)pentanamide
CID 110356184
1-(4-chlorophenyl)-3-[2-(3-chlorophenyl)propan-2-yl]urea
CID 110446838
1-(2,3-dihydro-1H-inden-5-yl)-3-[2-[3-[2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)propan-2-yl]phenyl]propan-2-yl]urea
CID 27060599
1-(3,4-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)propan-2-yl]urea
CID 113216738
N-(3-acetamidophenyl)-N'-(3,4,5-trimethoxyphenyl)oxamide
CID 108987482
1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-(2,3-dimethylphenyl)urea
CID 113216665
1-[4-[(2S)-butan-2-yl]phenyl]-3-[2-[3-[2-[[4-[(2R)-butan-2-yl]phenyl]carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea
CID 27235829
1-(2-ethyl-6-methylphenyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 108866639

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5-trimethoxyphenyl)-3-[2-[3-[2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea?
The IUPAC name of 1-(3,4,5-trimethoxyphenyl)-3-[2-[3-[2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea (CID 43835557) is 1-(3,4,5-trimethoxyphenyl)-3-[2-[3-[2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea.
What is the SMILES notation for 1-(3,4,5-trimethoxyphenyl)-3-[2-[3-[2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea?
The canonical SMILES for 1-(3,4,5-trimethoxyphenyl)-3-[2-[3-[2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea is COc1cc(NC(=O)NC(C)(C)c2cccc(C(C)(C)NC(=O)Nc3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC.
What is the InChIKey of 1-(3,4,5-trimethoxyphenyl)-3-[2-[3-[2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea?
The InChIKey is KKKHDQSAEJFNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O8/c1-31(2,35-29(37)33-21-15-23(39-5)27(43-9)24(16-21)40-6)19-12-11-13-20(14-19)32(3,4)36-30(38)34-22-17-25(41-7)28(44-10)26(18-22)42-8/h11-18H,1-10H3,(H2,33,35,37)(H2,34,36,38).
What are the key properties of 1-(3,4,5-trimethoxyphenyl)-3-[2-[3-[2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea?
1-(3,4,5-trimethoxyphenyl)-3-[2-[3-[2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea has a molecular weight of 610.71 g/mol, XLogP of 5.85, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5-trimethoxyphenyl)-3-[2-[3-[2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propan-2-yl]phenyl]propan-2-yl]urea is sourced from PubChem (CID 43835557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).