[4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-(3,4-dimethylphenyl)carbamate

C23H27ClN2O4 — CID 59778602

IUPAC[4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-(3,4-dimethylphenyl)carbamate
SMILESCc1ccc(NC(=O)OCC2(C(=O)NCc3ccccc3Cl)CCOCC2)cc1C
InChIInChI=1S/C23H27ClN2O4/c1-16-7-8-19(13-17(16)2)26-22(28)30-15-23(9-11-29-12-10-23)21(27)25-14-18-5-3-4-6-20(18)24/h3-8,13H,9-12,14-15H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyBJAHMLFKEVEBGO-UHFFFAOYSA-N
MW430.93 g/mol
LogP4.62
Rot. Bonds6

About [4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-(3,4-dimethylphenyl)carbamate

[4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-(3,4-dimethylphenyl)carbamate (PubChem CID 59778602) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is [4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-(3,4-dimethylphenyl)carbamate.

Molecular Properties

Compound Name[4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-(3,4-dimethylphenyl)carbamate
PubChem CID59778602
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name[4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-(3,4-dimethylphenyl)carbamate
SMILESCc1ccc(NC(=O)OCC2(C(=O)NCc3ccccc3Cl)CCOCC2)cc1C
InChIInChI=1S/C23H27ClN2O4/c1-16-7-8-19(13-17(16)2)26-22(28)30-15-23(9-11-29-12-10-23)21(27)25-14-18-5-3-4-6-20(18)24/h3-8,13H,9-12,14-15H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyBJAHMLFKEVEBGO-UHFFFAOYSA-N
XLogP4.62
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-(3-methoxyphenyl)carbamate
CID 59778402
[4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate
CID 25025604
1-[(2-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)urea
CID 47192222
N-[(2-chlorophenyl)methyl]-N'-(3,4-dimethylphenyl)propanediamide
CID 108946594
ethyl N-[4-[(2-chlorophenyl)methylcarbamoylamino]phenyl]carbamate
CID 47039627
1-N'-(3,4-dimethylphenyl)-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108974965
N-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)acetamide
CID 2679540
4-(aminomethyl)-N-[(2-methylphenyl)methyl]oxane-4-carboxamide;hydrochloride
CID 120919233
[4-[(2-chlorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 59778503
4-(aminomethyl)-N-[2-(2-chlorophenyl)ethyl]oxane-4-carboxamide
CID 120921537
tert-butyl N-[1-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[(4-ethylphenyl)carbamoyloxymethyl]piperidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 59778424
4-(aminomethyl)-N-[(2-ethylphenyl)methyl]oxane-4-carboxamide
CID 64679884

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-(3,4-dimethylphenyl)carbamate?
The IUPAC name of [4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-(3,4-dimethylphenyl)carbamate (CID 59778602) is [4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-(3,4-dimethylphenyl)carbamate.
What is the SMILES notation for [4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-(3,4-dimethylphenyl)carbamate?
The canonical SMILES for [4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-(3,4-dimethylphenyl)carbamate is Cc1ccc(NC(=O)OCC2(C(=O)NCc3ccccc3Cl)CCOCC2)cc1C.
What is the InChIKey of [4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-(3,4-dimethylphenyl)carbamate?
The InChIKey is BJAHMLFKEVEBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c1-16-7-8-19(13-17(16)2)26-22(28)30-15-23(9-11-29-12-10-23)21(27)25-14-18-5-3-4-6-20(18)24/h3-8,13H,9-12,14-15H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of [4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-(3,4-dimethylphenyl)carbamate?
[4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-(3,4-dimethylphenyl)carbamate has a molecular weight of 430.93 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-(3,4-dimethylphenyl)carbamate is sourced from PubChem (CID 59778602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).