[3-(dimethylamino)-7-phenylheptyl] N,N-dimethylcarbamate

C18H30N2O2 — CID 122189550

IUPAC[3-(dimethylamino)-7-phenylheptyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)OCCC(CCCCc1ccccc1)N(C)C
InChIInChI=1S/C18H30N2O2/c1-19(2)17(14-15-22-18(21)20(3)4)13-9-8-12-16-10-6-5-7-11-16/h5-7,10-11,17H,8-9,12-15H2,1-4H3
InChIKeyNMEPPBFOUHRVDE-UHFFFAOYSA-N
MW306.45 g/mol
LogP3.42
Rot. Bonds9

About [3-(dimethylamino)-7-phenylheptyl] N,N-dimethylcarbamate

[3-(dimethylamino)-7-phenylheptyl] N,N-dimethylcarbamate (PubChem CID 122189550) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is [3-(dimethylamino)-7-phenylheptyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-(dimethylamino)-7-phenylheptyl] N,N-dimethylcarbamate
PubChem CID122189550
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Name[3-(dimethylamino)-7-phenylheptyl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)OCCC(CCCCc1ccccc1)N(C)C
InChIInChI=1S/C18H30N2O2/c1-19(2)17(14-15-22-18(21)20(3)4)13-9-8-12-16-10-6-5-7-11-16/h5-7,10-11,17H,8-9,12-15H2,1-4H3
InChIKeyNMEPPBFOUHRVDE-UHFFFAOYSA-N
XLogP3.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-7-phenylheptyl] N,N-dimethylcarbamate?
The IUPAC name of [3-(dimethylamino)-7-phenylheptyl] N,N-dimethylcarbamate (CID 122189550) is [3-(dimethylamino)-7-phenylheptyl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-(dimethylamino)-7-phenylheptyl] N,N-dimethylcarbamate?
The canonical SMILES for [3-(dimethylamino)-7-phenylheptyl] N,N-dimethylcarbamate is CN(C)C(=O)OCCC(CCCCc1ccccc1)N(C)C.
What is the InChIKey of [3-(dimethylamino)-7-phenylheptyl] N,N-dimethylcarbamate?
The InChIKey is NMEPPBFOUHRVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-19(2)17(14-15-22-18(21)20(3)4)13-9-8-12-16-10-6-5-7-11-16/h5-7,10-11,17H,8-9,12-15H2,1-4H3.
What are the key properties of [3-(dimethylamino)-7-phenylheptyl] N,N-dimethylcarbamate?
[3-(dimethylamino)-7-phenylheptyl] N,N-dimethylcarbamate has a molecular weight of 306.45 g/mol, XLogP of 3.42, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-7-phenylheptyl] N,N-dimethylcarbamate is sourced from PubChem (CID 122189550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).