2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]ethyl 2,2-dimethylpropanoate

C22H27NO4 — CID 163646183

IUPAC2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]ethyl 2,2-dimethylpropanoate
SMILESCc1ccc(Cc2ccc(NC(=O)OCCOC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H27NO4/c1-16-5-7-17(8-6-16)15-18-9-11-19(12-10-18)23-21(25)27-14-13-26-20(24)22(2,3)4/h5-12H,13-15H2,1-4H3,(H,23,25)
InChIKeyIIKFJSSNBHWESF-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.72
Rot. Bonds6

About 2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]ethyl 2,2-dimethylpropanoate

2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]ethyl 2,2-dimethylpropanoate (PubChem CID 163646183) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]ethyl 2,2-dimethylpropanoate
PubChem CID163646183
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]ethyl 2,2-dimethylpropanoate
SMILESCc1ccc(Cc2ccc(NC(=O)OCCOC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H27NO4/c1-16-5-7-17(8-6-16)15-18-9-11-19(12-10-18)23-21(25)27-14-13-26-20(24)22(2,3)4/h5-12H,13-15H2,1-4H3,(H,23,25)
InChIKeyIIKFJSSNBHWESF-UHFFFAOYSA-N
XLogP4.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethoxyethyl N-(4-methylphenyl)carbamate
CID 4614670
2-hydroxyethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate
CID 170966813
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
2-[(2-methylpropan-2-yl)oxy]ethyl N-[4-(aminomethyl)phenyl]carbamate
CID 112588469
(4-methylphenyl)methyl N-[4-(2-amino-2-oxoethyl)phenyl]carbamate
CID 171824814
4-methyl-N-[4-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 2330632
3-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]propyl 3-methoxypropyl carbonate
CID 176863887
prop-2-enyl N-[4-[[4-(prop-2-enoxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 3455881
amino N-(4-methylphenyl)carbamate
CID 22737872
2-methoxyethyl N-[4-[[4-(2,5-dimethylhexan-3-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 130347168
5-iodopentyl N-[4-[[4-(hexoxycarbonylamino)phenyl]methyl]phenyl]carbamate
CID 163725060
pyridin-4-ylmethyl N-(4-methylphenyl)carbamate
CID 21000

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]ethyl 2,2-dimethylpropanoate (CID 163646183) is 2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]ethyl 2,2-dimethylpropanoate is Cc1ccc(Cc2ccc(NC(=O)OCCOC(=O)C(C)(C)C)cc2)cc1.
What is the InChIKey of 2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]ethyl 2,2-dimethylpropanoate?
The InChIKey is IIKFJSSNBHWESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-16-5-7-17(8-6-16)15-18-9-11-19(12-10-18)23-21(25)27-14-13-26-20(24)22(2,3)4/h5-12H,13-15H2,1-4H3,(H,23,25).
What are the key properties of 2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]ethyl 2,2-dimethylpropanoate?
2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]ethyl 2,2-dimethylpropanoate has a molecular weight of 369.46 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 163646183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).