tert-butyl N-[3-bromo-4-chloro-5-[methoxycarbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]carbamate

C29H32BrClN2O6 — CID 86708464

IUPACtert-butyl N-[3-bromo-4-chloro-5-[methoxycarbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]carbamate
SMILESCOC(=O)N(Cc1ccc(OC)cc1)c1cc(N(Cc2ccc(OC)cc2)C(=O)OC(C)(C)C)cc(Br)c1Cl
InChIInChI=1S/C29H32BrClN2O6/c1-29(2,3)39-28(35)32(17-19-7-11-22(36-4)12-8-19)21-15-24(30)26(31)25(16-21)33(27(34)38-6)18-20-9-13-23(37-5)14-10-20/h7-16H,17-18H2,1-6H3
InChIKeyNOLQDERKMVWVLK-UHFFFAOYSA-N
MW619.94 g/mol
LogP7.83
Rot. Bonds8

About tert-butyl N-[3-bromo-4-chloro-5-[methoxycarbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]carbamate

tert-butyl N-[3-bromo-4-chloro-5-[methoxycarbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]carbamate (PubChem CID 86708464) has the molecular formula C29H32BrClN2O6 and a molecular weight of 619.94 g/mol. Its IUPAC name is tert-butyl N-[3-bromo-4-chloro-5-[methoxycarbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-bromo-4-chloro-5-[methoxycarbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]carbamate
PubChem CID86708464
Molecular FormulaC29H32BrClN2O6
Molecular Weight619.94 g/mol
Exact Mass618.11
IUPAC Nametert-butyl N-[3-bromo-4-chloro-5-[methoxycarbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]carbamate
SMILESCOC(=O)N(Cc1ccc(OC)cc1)c1cc(N(Cc2ccc(OC)cc2)C(=O)OC(C)(C)C)cc(Br)c1Cl
InChIInChI=1S/C29H32BrClN2O6/c1-29(2,3)39-28(35)32(17-19-7-11-22(36-4)12-8-19)21-15-24(30)26(31)25(16-21)33(27(34)38-6)18-20-9-13-23(37-5)14-10-20/h7-16H,17-18H2,1-6H3
InChIKeyNOLQDERKMVWVLK-UHFFFAOYSA-N
XLogP7.83
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.94
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[3-bromo-4-chloro-5-[methoxycarbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-(bromomethyl)-6-methyl-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 135169140
tert-butyl N-benzyl-N-(2,5-dimethoxyphenyl)carbamate
CID 10472618
tert-butyl N-(4-methoxyphenyl)-N-(thiophen-3-ylmethyl)carbamate
CID 16686776
methyl 2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methylpyridine-4-carboxylate
CID 135153900
tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]carbamate
CID 58259284
[3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidin-1-yl] 2,2-dimethylpropanoate
CID 174825169
3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylpropanoic acid
CID 164888535
tert-butyl N-(furan-2-ylmethyl)-N-(4-methoxyphenyl)carbamate
CID 101207384
2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide
CID 10904936
tert-butyl N-(4-methoxyphenyl)-N-[(E)-2-methylbut-2-enyl]carbamate
CID 11680858
tert-butyl N-but-3-ynyl-N-[(4-methoxyphenyl)methyl]carbamate
CID 11231573
(2-bromo-5-chloro-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamic acid
CID 143610345

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-bromo-4-chloro-5-[methoxycarbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[3-bromo-4-chloro-5-[methoxycarbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]carbamate (CID 86708464) is tert-butyl N-[3-bromo-4-chloro-5-[methoxycarbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-bromo-4-chloro-5-[methoxycarbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[3-bromo-4-chloro-5-[methoxycarbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]carbamate is COC(=O)N(Cc1ccc(OC)cc1)c1cc(N(Cc2ccc(OC)cc2)C(=O)OC(C)(C)C)cc(Br)c1Cl.
What is the InChIKey of tert-butyl N-[3-bromo-4-chloro-5-[methoxycarbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]carbamate?
The InChIKey is NOLQDERKMVWVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrClN2O6/c1-29(2,3)39-28(35)32(17-19-7-11-22(36-4)12-8-19)21-15-24(30)26(31)25(16-21)33(27(34)38-6)18-20-9-13-23(37-5)14-10-20/h7-16H,17-18H2,1-6H3.
What are the key properties of tert-butyl N-[3-bromo-4-chloro-5-[methoxycarbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]carbamate?
tert-butyl N-[3-bromo-4-chloro-5-[methoxycarbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]carbamate has a molecular weight of 619.94 g/mol, XLogP of 7.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-bromo-4-chloro-5-[methoxycarbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 86708464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).