N-[3-(dimethylamino)propyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclobutane-1-carboxamide

C12H24N4O2 — CID 80594713

IUPACN-[3-(dimethylamino)propyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclobutane-1-carboxamide
SMILESCN(C)CCCN(C)C(=O)C1(C(N)=NO)CCC1
InChIInChI=1S/C12H24N4O2/c1-15(2)8-5-9-16(3)11(17)12(6-4-7-12)10(13)14-18/h18H,4-9H2,1-3H3,(H2,13,14)
InChIKeySNLYCWAOJRRIBP-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.31
Rot. Bonds6

About N-[3-(dimethylamino)propyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclobutane-1-carboxamide

N-[3-(dimethylamino)propyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclobutane-1-carboxamide (PubChem CID 80594713) has the molecular formula C12H24N4O2 and a molecular weight of 256.35 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclobutane-1-carboxamide
PubChem CID80594713
Molecular FormulaC12H24N4O2
Molecular Weight256.35 g/mol
Exact Mass256.19
IUPAC NameN-[3-(dimethylamino)propyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclobutane-1-carboxamide
SMILESCN(C)CCCN(C)C(=O)C1(C(N)=NO)CCC1
InChIInChI=1S/C12H24N4O2/c1-15(2)8-5-9-16(3)11(17)12(6-4-7-12)10(13)14-18/h18H,4-9H2,1-3H3,(H2,13,14)
InChIKeySNLYCWAOJRRIBP-UHFFFAOYSA-N
XLogP0.31
TPSA82.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 N-[3-(dimethylamino)propyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclobutane-1-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclobutane-1-carboxamide (CID 80594713) is N-[3-(dimethylamino)propyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclobutane-1-carboxamide is CN(C)CCCN(C)C(=O)C1(C(N)=NO)CCC1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclobutane-1-carboxamide?
The InChIKey is SNLYCWAOJRRIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O2/c1-15(2)8-5-9-16(3)11(17)12(6-4-7-12)10(13)14-18/h18H,4-9H2,1-3H3,(H2,13,14).
What are the key properties of N-[3-(dimethylamino)propyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclobutane-1-carboxamide?
N-[3-(dimethylamino)propyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclobutane-1-carboxamide has a molecular weight of 256.35 g/mol, XLogP of 0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 80594713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).