[2-(carbamoyloxymethyl)-2,3-dimethylpentyl] carbamate;N-methyl-1-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methanamine

C28H39N3O4 — CID 174845997

IUPAC[2-(carbamoyloxymethyl)-2,3-dimethylpentyl] carbamate;N-methyl-1-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methanamine
SMILESCCC(C)C(C)(COC(N)=O)COC(N)=O.CNCC12CCC(c3ccccc31)c1ccccc12
InChIInChI=1S/C18H19N.C10H20N2O4/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)15-7-3-5-9-17(15)18;1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)14/h2-9,13,19H,10-12H2,1H3;7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14)
InChIKeyWJPPCFJAOPHWGV-UHFFFAOYSA-N
MW481.64 g/mol
LogP4.66
Rot. Bonds8

About [2-(carbamoyloxymethyl)-2,3-dimethylpentyl] carbamate;N-methyl-1-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methanamine

[2-(carbamoyloxymethyl)-2,3-dimethylpentyl] carbamate;N-methyl-1-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methanamine (PubChem CID 174845997) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is [2-(carbamoyloxymethyl)-2,3-dimethylpentyl] carbamate;N-methyl-1-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methanamine.

Molecular Properties

Compound Name[2-(carbamoyloxymethyl)-2,3-dimethylpentyl] carbamate;N-methyl-1-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methanamine
PubChem CID174845997
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Name[2-(carbamoyloxymethyl)-2,3-dimethylpentyl] carbamate;N-methyl-1-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methanamine
SMILESCCC(C)C(C)(COC(N)=O)COC(N)=O.CNCC12CCC(c3ccccc31)c1ccccc12
InChIInChI=1S/C18H19N.C10H20N2O4/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)15-7-3-5-9-17(15)18;1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)14/h2-9,13,19H,10-12H2,1H3;7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14)
InChIKeyWJPPCFJAOPHWGV-UHFFFAOYSA-N
XLogP4.66
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(carbamoyloxymethyl)-2,3-dimethylpentyl] carbamate;N-methyl-1-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methanamine?
The IUPAC name of [2-(carbamoyloxymethyl)-2,3-dimethylpentyl] carbamate;N-methyl-1-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methanamine (CID 174845997) is [2-(carbamoyloxymethyl)-2,3-dimethylpentyl] carbamate;N-methyl-1-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methanamine.
What is the SMILES notation for [2-(carbamoyloxymethyl)-2,3-dimethylpentyl] carbamate;N-methyl-1-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methanamine?
The canonical SMILES for [2-(carbamoyloxymethyl)-2,3-dimethylpentyl] carbamate;N-methyl-1-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methanamine is CCC(C)C(C)(COC(N)=O)COC(N)=O.CNCC12CCC(c3ccccc31)c1ccccc12.
What is the InChIKey of [2-(carbamoyloxymethyl)-2,3-dimethylpentyl] carbamate;N-methyl-1-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methanamine?
The InChIKey is WJPPCFJAOPHWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N.C10H20N2O4/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)15-7-3-5-9-17(15)18;1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)14/h2-9,13,19H,10-12H2,1H3;7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14).
What are the key properties of [2-(carbamoyloxymethyl)-2,3-dimethylpentyl] carbamate;N-methyl-1-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methanamine?
[2-(carbamoyloxymethyl)-2,3-dimethylpentyl] carbamate;N-methyl-1-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methanamine has a molecular weight of 481.64 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoyloxymethyl)-2,3-dimethylpentyl] carbamate;N-methyl-1-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)methanamine is sourced from PubChem (CID 174845997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).