nonan-4-yl N-[2-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]propan-2-yl]carbamate

C28H40N2O3 — CID 90046727

IUPACnonan-4-yl N-[2-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]propan-2-yl]carbamate
SMILESCCCCCC(CCC)OC(=O)NC(C)(C)c1ccc(-c2ccc(C(=O)N(C)C)cc2)cc1
InChIInChI=1S/C28H40N2O3/c1-7-9-10-12-25(11-8-2)33-27(32)29-28(3,4)24-19-17-22(18-20-24)21-13-15-23(16-14-21)26(31)30(5)6/h13-20,25H,7-12H2,1-6H3,(H,29,32)
InChIKeyPHTMDZHKACIFFH-UHFFFAOYSA-N
MW452.64 g/mol
LogP6.77
Rot. Bonds11

About nonan-4-yl N-[2-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]propan-2-yl]carbamate

nonan-4-yl N-[2-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]propan-2-yl]carbamate (PubChem CID 90046727) has the molecular formula C28H40N2O3 and a molecular weight of 452.64 g/mol. Its IUPAC name is nonan-4-yl N-[2-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Namenonan-4-yl N-[2-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]propan-2-yl]carbamate
PubChem CID90046727
Molecular FormulaC28H40N2O3
Molecular Weight452.64 g/mol
Exact Mass452.30
IUPAC Namenonan-4-yl N-[2-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]propan-2-yl]carbamate
SMILESCCCCCC(CCC)OC(=O)NC(C)(C)c1ccc(-c2ccc(C(=O)N(C)C)cc2)cc1
InChIInChI=1S/C28H40N2O3/c1-7-9-10-12-25(11-8-2)33-27(32)29-28(3,4)24-19-17-22(18-20-24)21-13-15-23(16-14-21)26(31)30(5)6/h13-20,25H,7-12H2,1-6H3,(H,29,32)
InChIKeyPHTMDZHKACIFFH-UHFFFAOYSA-N
XLogP6.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-tert-butylbenzoyl)oxydecan-3-yl 4-tert-butylbenzoate
CID 141373807
tridecan-5-yl 4-bromobenzoate
CID 603242
decan-4-yl benzoate
CID 13141769
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
[(3S)-nonan-3-yl] 4-(4-hydroxyphenyl)benzoate
CID 69223470
nonadecan-10-yl N-nonadecan-10-ylperoxycarbamate
CID 121360180
methyl 4-[(1S)-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-ylcarbamoyloxy]butyl]benzoate
CID 59544827
(6,8-dimethyltridecan-7-ylideneamino) N-[2-[3-[2-[(6,8-dimethyltridecan-7-ylideneamino)oxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate
CID 134217959
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
3-tridecan-4-yloxycarbonylbenzoic acid
CID 69419803
tert-butyl decan-4-yl carbonate
CID 88667315

Frequently Asked Questions

What is the IUPAC name of nonan-4-yl N-[2-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]propan-2-yl]carbamate?
The IUPAC name of nonan-4-yl N-[2-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]propan-2-yl]carbamate (CID 90046727) is nonan-4-yl N-[2-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]propan-2-yl]carbamate.
What is the SMILES notation for nonan-4-yl N-[2-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]propan-2-yl]carbamate?
The canonical SMILES for nonan-4-yl N-[2-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]propan-2-yl]carbamate is CCCCCC(CCC)OC(=O)NC(C)(C)c1ccc(-c2ccc(C(=O)N(C)C)cc2)cc1.
What is the InChIKey of nonan-4-yl N-[2-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]propan-2-yl]carbamate?
The InChIKey is PHTMDZHKACIFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O3/c1-7-9-10-12-25(11-8-2)33-27(32)29-28(3,4)24-19-17-22(18-20-24)21-13-15-23(16-14-21)26(31)30(5)6/h13-20,25H,7-12H2,1-6H3,(H,29,32).
What are the key properties of nonan-4-yl N-[2-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]propan-2-yl]carbamate?
nonan-4-yl N-[2-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]propan-2-yl]carbamate has a molecular weight of 452.64 g/mol, XLogP of 6.77, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonan-4-yl N-[2-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 90046727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).