[4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[2-methyl-5-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonylamino]phenyl]carbamate

C37H50N2O4 — CID 67180291

IUPAC[4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[2-methyl-5-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonylamino]phenyl]carbamate
SMILESCc1ccc(NC(=O)Oc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1NC(=O)Oc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C37H50N2O4/c1-25-12-17-28(38-32(40)42-29-18-13-26(14-19-29)36(8,9)23-34(2,3)4)22-31(25)39-33(41)43-30-20-15-27(16-21-30)37(10,11)24-35(5,6)7/h12-22H,23-24H2,1-11H3,(H,38,40)(H,39,41)
InChIKeyOQMCVERUMXHMGV-UHFFFAOYSA-N
MW586.82 g/mol
LogP10.64
Rot. Bonds8

About [4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[2-methyl-5-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonylamino]phenyl]carbamate

[4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[2-methyl-5-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonylamino]phenyl]carbamate (PubChem CID 67180291) has the molecular formula C37H50N2O4 and a molecular weight of 586.82 g/mol. Its IUPAC name is [4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[2-methyl-5-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonylamino]phenyl]carbamate.

Molecular Properties

Compound Name[4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[2-methyl-5-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonylamino]phenyl]carbamate
PubChem CID67180291
Molecular FormulaC37H50N2O4
Molecular Weight586.82 g/mol
Exact Mass586.38
IUPAC Name[4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[2-methyl-5-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonylamino]phenyl]carbamate
SMILESCc1ccc(NC(=O)Oc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1NC(=O)Oc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C37H50N2O4/c1-25-12-17-28(38-32(40)42-29-18-13-26(14-19-29)36(8,9)23-34(2,3)4)22-31(25)39-33(41)43-30-20-15-27(16-21-30)37(10,11)24-35(5,6)7/h12-22H,23-24H2,1-11H3,(H,38,40)(H,39,41)
InChIKeyOQMCVERUMXHMGV-UHFFFAOYSA-N
XLogP10.64
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.82
LogP ≤ 510.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[2-[4-[[5-(tert-butylamino)-2-methylphenyl]carbamoyloxy]phenyl]propan-2-yl]phenyl] 2,2-dimethylpropanoate
CID 163979071
phenyl N-[5-(fluorooxycarbonylamino)-2-methylphenyl]carbamate
CID 66804164
[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate
CID 71672718
N-[5-[[2-(4-tert-butylphenoxy)acetyl]amino]-2-methylphenyl]propanamide
CID 46761066
2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen
CID 156808117
[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2-bis(trifluoromethyl)butanoate
CID 71671870
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 19171329
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl N-[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonylamino)-4-methylphenyl]carbamate
CID 102261287
bis[3-[[2-methyl-5-[(4-methylphenoxy)carbonylamino]phenyl]carbamoylamino]phenyl] benzene-1,3-disulfonate
CID 155714852
[4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[(1,3,3-trimethylcyclohexyl)methyl]carbamate
CID 123288733
(4-tert-butylphenyl) N-[4-(hydroxycarbamoyl)phenyl]carbamate
CID 87699269
N-(3-chloro-4-methoxyphenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 19174245

Frequently Asked Questions

What is the IUPAC name of [4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[2-methyl-5-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonylamino]phenyl]carbamate?
The IUPAC name of [4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[2-methyl-5-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonylamino]phenyl]carbamate (CID 67180291) is [4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[2-methyl-5-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonylamino]phenyl]carbamate.
What is the SMILES notation for [4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[2-methyl-5-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonylamino]phenyl]carbamate?
The canonical SMILES for [4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[2-methyl-5-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonylamino]phenyl]carbamate is Cc1ccc(NC(=O)Oc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1NC(=O)Oc1ccc(C(C)(C)CC(C)(C)C)cc1.
What is the InChIKey of [4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[2-methyl-5-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonylamino]phenyl]carbamate?
The InChIKey is OQMCVERUMXHMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N2O4/c1-25-12-17-28(38-32(40)42-29-18-13-26(14-19-29)36(8,9)23-34(2,3)4)22-31(25)39-33(41)43-30-20-15-27(16-21-30)37(10,11)24-35(5,6)7/h12-22H,23-24H2,1-11H3,(H,38,40)(H,39,41).
What are the key properties of [4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[2-methyl-5-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonylamino]phenyl]carbamate?
[4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[2-methyl-5-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonylamino]phenyl]carbamate has a molecular weight of 586.82 g/mol, XLogP of 10.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[2-methyl-5-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonylamino]phenyl]carbamate is sourced from PubChem (CID 67180291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).