pentyl N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidate

C13H29N3O — CID 87118121

IUPACpentyl N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidate
SMILESCCCCCO/C(=N\CCCN(C)C)NCC
InChIInChI=1S/C13H29N3O/c1-5-7-8-12-17-13(14-6-2)15-10-9-11-16(3)4/h5-12H2,1-4H3,(H,14,15)
InChIKeyGMNXKXGREPKVIA-UHFFFAOYSA-N
MW243.39 g/mol
LogP2.11
Rot. Bonds9

About pentyl N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidate

pentyl N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidate (PubChem CID 87118121) has the molecular formula C13H29N3O and a molecular weight of 243.39 g/mol. Its IUPAC name is pentyl N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidate.

Molecular Properties

Compound Namepentyl N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidate
PubChem CID87118121
Molecular FormulaC13H29N3O
Molecular Weight243.39 g/mol
Exact Mass243.23
IUPAC Namepentyl N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidate
SMILESCCCCCO/C(=N\CCCN(C)C)NCC
InChIInChI=1S/C13H29N3O/c1-5-7-8-12-17-13(14-6-2)15-10-9-11-16(3)4/h5-12H2,1-4H3,(H,14,15)
InChIKeyGMNXKXGREPKVIA-UHFFFAOYSA-N
XLogP2.11
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 52.11
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 pentyl N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidate?
The IUPAC name of pentyl N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidate (CID 87118121) is pentyl N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidate.
What is the SMILES notation for pentyl N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidate?
The canonical SMILES for pentyl N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidate is CCCCCO/C(=N\CCCN(C)C)NCC.
What is the InChIKey of pentyl N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidate?
The InChIKey is GMNXKXGREPKVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O/c1-5-7-8-12-17-13(14-6-2)15-10-9-11-16(3)4/h5-12H2,1-4H3,(H,14,15).
What are the key properties of pentyl N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidate?
pentyl N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidate has a molecular weight of 243.39 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl N'-[3-(dimethylamino)propyl]-N-ethylcarbamimidate is sourced from PubChem (CID 87118121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).