[(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis[(4-methylphenyl)methyl]carbamate

C28H40N2O4 — CID 150964358

IUPAC[(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis[(4-methylphenyl)methyl]carbamate
SMILESCc1ccc(CN(Cc2ccc(C)cc2)C(=O)OC[C@H](CCCCC(C)(C)C)OC(N)=O)cc1
InChIInChI=1S/C28H40N2O4/c1-21-9-13-23(14-10-21)18-30(19-24-15-11-22(2)12-16-24)27(32)33-20-25(34-26(29)31)8-6-7-17-28(3,4)5/h9-16,25H,6-8,17-20H2,1-5H3,(H2,29,31)/t25-/m0/s1
InChIKeyLMTNJHCPPCVMRC-VWLOTQADSA-N
MW468.64 g/mol
LogP6.51
Rot. Bonds11

About [(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis[(4-methylphenyl)methyl]carbamate

[(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis[(4-methylphenyl)methyl]carbamate (PubChem CID 150964358) has the molecular formula C28H40N2O4 and a molecular weight of 468.64 g/mol. Its IUPAC name is [(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis[(4-methylphenyl)methyl]carbamate.

Molecular Properties

Compound Name[(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis[(4-methylphenyl)methyl]carbamate
PubChem CID150964358
Molecular FormulaC28H40N2O4
Molecular Weight468.64 g/mol
Exact Mass468.30
IUPAC Name[(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis[(4-methylphenyl)methyl]carbamate
SMILESCc1ccc(CN(Cc2ccc(C)cc2)C(=O)OC[C@H](CCCCC(C)(C)C)OC(N)=O)cc1
InChIInChI=1S/C28H40N2O4/c1-21-9-13-23(14-10-21)18-30(19-24-15-11-22(2)12-16-24)27(32)33-20-25(34-26(29)31)8-6-7-17-28(3,4)5/h9-16,25H,6-8,17-20H2,1-5H3,(H2,29,31)/t25-/m0/s1
InChIKeyLMTNJHCPPCVMRC-VWLOTQADSA-N
XLogP6.51
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 56.51
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

[(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis(thiophen-3-ylmethyl)carbamate
CID 154354347
[(2R)-1-[carbamoyl(methyl)carbamoyl]oxy-3-(4-methylphenyl)propan-2-yl]azanium chloride
CID 160667231
2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39379328
2-(aminomethyl)-N,4,4-trimethyl-N-[(4-methylphenyl)methyl]pentanamide
CID 107471089
(2S)-2-amino-N,3,3-trimethyl-N-[(4-methylphenyl)methyl]butanamide;hydrochloride
CID 119681885
tert-butyl 6-amino-2-[amino-[(4-methylphenyl)methyl]carbamoyl]hexanoate
CID 118863529
3-amino-N,2,2,3-tetramethyl-N-[(4-methylphenyl)methyl]butanamide
CID 65264833
propan-2-yl N-formyl-N-[(4-methylphenyl)methyl]carbamate
CID 142928968
ethyl 4-(4,4-dimethylpentyl)benzoate
CID 59479842
ethyl N-[(4-aminophenyl)methyl]-N-propylcarbamate
CID 43459532
tert-butyl N-[4-amino-3-[methyl-[(4-methylphenyl)methyl]amino]butan-2-yl]carbamate
CID 102729509
methyl 4-[4-(1-hydroxy-6,6-dimethylheptyl)phenyl]butanoate
CID 10734491

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis[(4-methylphenyl)methyl]carbamate?
The IUPAC name of [(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis[(4-methylphenyl)methyl]carbamate (CID 150964358) is [(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis[(4-methylphenyl)methyl]carbamate.
What is the SMILES notation for [(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis[(4-methylphenyl)methyl]carbamate?
The canonical SMILES for [(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis[(4-methylphenyl)methyl]carbamate is Cc1ccc(CN(Cc2ccc(C)cc2)C(=O)OC[C@H](CCCCC(C)(C)C)OC(N)=O)cc1.
What is the InChIKey of [(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis[(4-methylphenyl)methyl]carbamate?
The InChIKey is LMTNJHCPPCVMRC-VWLOTQADSA-N. The full InChI is InChI=1S/C28H40N2O4/c1-21-9-13-23(14-10-21)18-30(19-24-15-11-22(2)12-16-24)27(32)33-20-25(34-26(29)31)8-6-7-17-28(3,4)5/h9-16,25H,6-8,17-20H2,1-5H3,(H2,29,31)/t25-/m0/s1.
What are the key properties of [(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis[(4-methylphenyl)methyl]carbamate?
[(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis[(4-methylphenyl)methyl]carbamate has a molecular weight of 468.64 g/mol, XLogP of 6.51, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-carbamoyloxy-7,7-dimethyloctyl] N,N-bis[(4-methylphenyl)methyl]carbamate is sourced from PubChem (CID 150964358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).