(3,4-dimethoxyphenyl)methyl N-[4-[[4-[(3,4-dimethoxyphenyl)methoxycarbonylamino]phenyl]methyl]phenyl]carbamate

C33H34N2O8 — CID 43835656

IUPAC(3,4-dimethoxyphenyl)methyl N-[4-[[4-[(3,4-dimethoxyphenyl)methoxycarbonylamino]phenyl]methyl]phenyl]carbamate
SMILESCOc1ccc(COC(=O)Nc2ccc(Cc3ccc(NC(=O)OCc4ccc(OC)c(OC)c4)cc3)cc2)cc1OC
InChIInChI=1S/C33H34N2O8/c1-38-28-15-9-24(18-30(28)40-3)20-42-32(36)34-26-11-5-22(6-12-26)17-23-7-13-27(14-8-23)35-33(37)43-21-25-10-16-29(39-2)31(19-25)41-4/h5-16,18-19H,17,20-21H2,1-4H3,(H,34,36)(H,35,37)
InChIKeyKOHYBDWNNCHDEK-UHFFFAOYSA-N
MW586.64 g/mol
LogP6.81
Rot. Bonds12

About (3,4-dimethoxyphenyl)methyl N-[4-[[4-[(3,4-dimethoxyphenyl)methoxycarbonylamino]phenyl]methyl]phenyl]carbamate

(3,4-dimethoxyphenyl)methyl N-[4-[[4-[(3,4-dimethoxyphenyl)methoxycarbonylamino]phenyl]methyl]phenyl]carbamate (PubChem CID 43835656) has the molecular formula C33H34N2O8 and a molecular weight of 586.64 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)methyl N-[4-[[4-[(3,4-dimethoxyphenyl)methoxycarbonylamino]phenyl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)methyl N-[4-[[4-[(3,4-dimethoxyphenyl)methoxycarbonylamino]phenyl]methyl]phenyl]carbamate
PubChem CID43835656
Molecular FormulaC33H34N2O8
Molecular Weight586.64 g/mol
Exact Mass586.23
IUPAC Name(3,4-dimethoxyphenyl)methyl N-[4-[[4-[(3,4-dimethoxyphenyl)methoxycarbonylamino]phenyl]methyl]phenyl]carbamate
SMILESCOc1ccc(COC(=O)Nc2ccc(Cc3ccc(NC(=O)OCc4ccc(OC)c(OC)c4)cc3)cc2)cc1OC
InChIInChI=1S/C33H34N2O8/c1-38-28-15-9-24(18-30(28)40-3)20-42-32(36)34-26-11-5-22(6-12-26)17-23-7-13-27(14-8-23)35-33(37)43-21-25-10-16-29(39-2)31(19-25)41-4/h5-16,18-19H,17,20-21H2,1-4H3,(H,34,36)(H,35,37)
InChIKeyKOHYBDWNNCHDEK-UHFFFAOYSA-N
XLogP6.81
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.64
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3-methoxyphenyl)methyl N-[4-(aminomethyl)phenyl]carbamate
CID 43309306
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] N-[4-[[4-[[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamate
CID 89121058
benzyl N-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]carbamate
CID 22403841
dimethyl (2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methoxy]butanedioate
CID 171933870
(3-methoxyphenyl)methyl N-(4-aminophenyl)carbamate
CID 43469136
(4-methylphenyl)methyl N-[4-(2-amino-2-oxoethyl)phenyl]carbamate
CID 171824814
N-(4-tert-butylphenyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 7741769
4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]benzoic acid
CID 2738551
N-[4-[2-(3,4-dimethoxyphenyl)ethylamino]phenyl]acetamide
CID 112984068
N-[4-(aminomethyl)phenyl]-3,4-dimethoxybenzamide
CID 16793219
ethyl N-[6-[(3,4-dimethoxyphenyl)methylamino]-3-pyridinyl]carbamate
CID 113014023
(3,4-dimethoxyphenyl)urea
CID 21197430

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)methyl N-[4-[[4-[(3,4-dimethoxyphenyl)methoxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The IUPAC name of (3,4-dimethoxyphenyl)methyl N-[4-[[4-[(3,4-dimethoxyphenyl)methoxycarbonylamino]phenyl]methyl]phenyl]carbamate (CID 43835656) is (3,4-dimethoxyphenyl)methyl N-[4-[[4-[(3,4-dimethoxyphenyl)methoxycarbonylamino]phenyl]methyl]phenyl]carbamate.
What is the SMILES notation for (3,4-dimethoxyphenyl)methyl N-[4-[[4-[(3,4-dimethoxyphenyl)methoxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The canonical SMILES for (3,4-dimethoxyphenyl)methyl N-[4-[[4-[(3,4-dimethoxyphenyl)methoxycarbonylamino]phenyl]methyl]phenyl]carbamate is COc1ccc(COC(=O)Nc2ccc(Cc3ccc(NC(=O)OCc4ccc(OC)c(OC)c4)cc3)cc2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)methyl N-[4-[[4-[(3,4-dimethoxyphenyl)methoxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The InChIKey is KOHYBDWNNCHDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O8/c1-38-28-15-9-24(18-30(28)40-3)20-42-32(36)34-26-11-5-22(6-12-26)17-23-7-13-27(14-8-23)35-33(37)43-21-25-10-16-29(39-2)31(19-25)41-4/h5-16,18-19H,17,20-21H2,1-4H3,(H,34,36)(H,35,37).
What are the key properties of (3,4-dimethoxyphenyl)methyl N-[4-[[4-[(3,4-dimethoxyphenyl)methoxycarbonylamino]phenyl]methyl]phenyl]carbamate?
(3,4-dimethoxyphenyl)methyl N-[4-[[4-[(3,4-dimethoxyphenyl)methoxycarbonylamino]phenyl]methyl]phenyl]carbamate has a molecular weight of 586.64 g/mol, XLogP of 6.81, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)methyl N-[4-[[4-[(3,4-dimethoxyphenyl)methoxycarbonylamino]phenyl]methyl]phenyl]carbamate is sourced from PubChem (CID 43835656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).