(propan-2-ylideneamino) N,N-diethylcarbamimidate

C8H17N3O — CID 12997851

IUPAC(propan-2-ylideneamino) N,N-diethylcarbamimidate
SMILES[H]/N=C(\ON=C(C)C)N(CC)CC
InChIInChI=1S/C8H17N3O/c1-5-11(6-2)8(9)12-10-7(3)4/h9H,5-6H2,1-4H3/b9-8-
InChIKeyFIFFYOMAHFSELR-HJWRWDBZSA-N
MW171.24 g/mol
LogP1.68
Rot. Bonds3

About (propan-2-ylideneamino) N,N-diethylcarbamimidate

(propan-2-ylideneamino) N,N-diethylcarbamimidate (PubChem CID 12997851) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is (propan-2-ylideneamino) N,N-diethylcarbamimidate.

Molecular Properties

Compound Name(propan-2-ylideneamino) N,N-diethylcarbamimidate
PubChem CID12997851
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Name(propan-2-ylideneamino) N,N-diethylcarbamimidate
SMILES[H]/N=C(\ON=C(C)C)N(CC)CC
InChIInChI=1S/C8H17N3O/c1-5-11(6-2)8(9)12-10-7(3)4/h9H,5-6H2,1-4H3/b9-8-
InChIKeyFIFFYOMAHFSELR-HJWRWDBZSA-N
XLogP1.68
TPSA48.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (propan-2-ylideneamino) N,N-diethylcarbamimidate?
The IUPAC name of (propan-2-ylideneamino) N,N-diethylcarbamimidate (CID 12997851) is (propan-2-ylideneamino) N,N-diethylcarbamimidate.
What is the SMILES notation for (propan-2-ylideneamino) N,N-diethylcarbamimidate?
The canonical SMILES for (propan-2-ylideneamino) N,N-diethylcarbamimidate is [H]/N=C(\ON=C(C)C)N(CC)CC.
What is the InChIKey of (propan-2-ylideneamino) N,N-diethylcarbamimidate?
The InChIKey is FIFFYOMAHFSELR-HJWRWDBZSA-N. The full InChI is InChI=1S/C8H17N3O/c1-5-11(6-2)8(9)12-10-7(3)4/h9H,5-6H2,1-4H3/b9-8-.
What are the key properties of (propan-2-ylideneamino) N,N-diethylcarbamimidate?
(propan-2-ylideneamino) N,N-diethylcarbamimidate has a molecular weight of 171.24 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (propan-2-ylideneamino) N,N-diethylcarbamimidate is sourced from PubChem (CID 12997851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).