1-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)urea

C32H34N2O6 — CID 10506672

IUPAC1-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCCc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)cc(OC)c1OC
InChIInChI=1S/C32H34N2O6/c1-36-29-19-26(20-30(37-2)31(29)38-3)34-32(35)33-17-16-23-14-15-27(39-21-24-10-6-4-7-11-24)28(18-23)40-22-25-12-8-5-9-13-25/h4-15,18-20H,16-17,21-22H2,1-3H3,(H2,33,34,35)
InChIKeyCDHNLCXYWXSGNO-UHFFFAOYSA-N
MW542.63 g/mol
LogP6.23
Rot. Bonds13

About 1-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)urea

1-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 10506672) has the molecular formula C32H34N2O6 and a molecular weight of 542.63 g/mol. Its IUPAC name is 1-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID10506672
Molecular FormulaC32H34N2O6
Molecular Weight542.63 g/mol
Exact Mass542.24
IUPAC Name1-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NCCc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)cc(OC)c1OC
InChIInChI=1S/C32H34N2O6/c1-36-29-19-26(20-30(37-2)31(29)38-3)34-32(35)33-17-16-23-14-15-27(39-21-24-10-6-4-7-11-24)28(18-23)40-22-25-12-8-5-9-13-25/h4-15,18-20H,16-17,21-22H2,1-3H3,(H2,33,34,35)
InChIKeyCDHNLCXYWXSGNO-UHFFFAOYSA-N
XLogP6.23
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(3-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 108866790
N-(2-phenylethyl)-N'-(3,4,5-trimethoxyphenyl)oxamide
CID 108985137
2-cyano-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]acetamide
CID 22679906
2-phenylmethoxy-N-(3,4,5-trimethoxyphenyl)benzamide
CID 1328288
1-(3-phenylpropyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 113217114
4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoic acid;methanol
CID 164862986
1-(3-methylphenyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 113217127
N-[3-(3-methoxy-4-phenylmethoxyphenyl)propyl]acetamide
CID 46884554
1-[2-(2-bromophenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 49110521
2-N-(2-phenylethyl)-1-N-(3,4,5-trimethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109137440
1-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylurea
CID 48559749
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 40960600

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 10506672) is 1-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)NCCc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)cc(OC)c1OC.
What is the InChIKey of 1-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is CDHNLCXYWXSGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O6/c1-36-29-19-26(20-30(37-2)31(29)38-3)34-32(35)33-17-16-23-14-15-27(39-21-24-10-6-4-7-11-24)28(18-23)40-22-25-12-8-5-9-13-25/h4-15,18-20H,16-17,21-22H2,1-3H3,(H2,33,34,35).
What are the key properties of 1-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 542.63 g/mol, XLogP of 6.23, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 10506672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).