methyl N-[dimethylamino-[hexylcarbamoyl(methyl)amino]methylidene]carbamate

C13H26N4O3 — CID 54037724

IUPACmethyl N-[dimethylamino-[hexylcarbamoyl(methyl)amino]methylidene]carbamate
SMILESCCCCCCNC(=O)N(C)C(=NC(=O)OC)N(C)C
InChIInChI=1S/C13H26N4O3/c1-6-7-8-9-10-14-12(18)17(4)11(16(2)3)15-13(19)20-5/h6-10H2,1-5H3,(H,14,18)
InChIKeyLKDPOUYZGLUSQX-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.89
Rot. Bonds5

About methyl N-[dimethylamino-[hexylcarbamoyl(methyl)amino]methylidene]carbamate

methyl N-[dimethylamino-[hexylcarbamoyl(methyl)amino]methylidene]carbamate (PubChem CID 54037724) has the molecular formula C13H26N4O3 and a molecular weight of 286.38 g/mol. Its IUPAC name is methyl N-[dimethylamino-[hexylcarbamoyl(methyl)amino]methylidene]carbamate.

Molecular Properties

Compound Namemethyl N-[dimethylamino-[hexylcarbamoyl(methyl)amino]methylidene]carbamate
PubChem CID54037724
Molecular FormulaC13H26N4O3
Molecular Weight286.38 g/mol
Exact Mass286.20
IUPAC Namemethyl N-[dimethylamino-[hexylcarbamoyl(methyl)amino]methylidene]carbamate
SMILESCCCCCCNC(=O)N(C)C(=NC(=O)OC)N(C)C
InChIInChI=1S/C13H26N4O3/c1-6-7-8-9-10-14-12(18)17(4)11(16(2)3)15-13(19)20-5/h6-10H2,1-5H3,(H,14,18)
InChIKeyLKDPOUYZGLUSQX-UHFFFAOYSA-N
XLogP1.89
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[dimethylamino-[hexylcarbamoyl(methyl)amino]methylidene]carbamate?
The IUPAC name of methyl N-[dimethylamino-[hexylcarbamoyl(methyl)amino]methylidene]carbamate (CID 54037724) is methyl N-[dimethylamino-[hexylcarbamoyl(methyl)amino]methylidene]carbamate.
What is the SMILES notation for methyl N-[dimethylamino-[hexylcarbamoyl(methyl)amino]methylidene]carbamate?
The canonical SMILES for methyl N-[dimethylamino-[hexylcarbamoyl(methyl)amino]methylidene]carbamate is CCCCCCNC(=O)N(C)C(=NC(=O)OC)N(C)C.
What is the InChIKey of methyl N-[dimethylamino-[hexylcarbamoyl(methyl)amino]methylidene]carbamate?
The InChIKey is LKDPOUYZGLUSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O3/c1-6-7-8-9-10-14-12(18)17(4)11(16(2)3)15-13(19)20-5/h6-10H2,1-5H3,(H,14,18).
What are the key properties of methyl N-[dimethylamino-[hexylcarbamoyl(methyl)amino]methylidene]carbamate?
methyl N-[dimethylamino-[hexylcarbamoyl(methyl)amino]methylidene]carbamate has a molecular weight of 286.38 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[dimethylamino-[hexylcarbamoyl(methyl)amino]methylidene]carbamate is sourced from PubChem (CID 54037724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).