N-ethyl-4-(N'-hydroxycarbamimidoyl)-N-propyloxane-4-carboxamide

C12H23N3O3 — CID 76920067

IUPACN-ethyl-4-(N'-hydroxycarbamimidoyl)-N-propyloxane-4-carboxamide
SMILESCCCN(CC)C(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C12H23N3O3/c1-3-7-15(4-2)11(16)12(10(13)14-17)5-8-18-9-6-12/h17H,3-9H2,1-2H3,(H2,13,14)
InChIKeyMFLRTKFCXMCQAY-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.79
Rot. Bonds5

About N-ethyl-4-(N'-hydroxycarbamimidoyl)-N-propyloxane-4-carboxamide

N-ethyl-4-(N'-hydroxycarbamimidoyl)-N-propyloxane-4-carboxamide (PubChem CID 76920067) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is N-ethyl-4-(N'-hydroxycarbamimidoyl)-N-propyloxane-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-(N'-hydroxycarbamimidoyl)-N-propyloxane-4-carboxamide
PubChem CID76920067
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC NameN-ethyl-4-(N'-hydroxycarbamimidoyl)-N-propyloxane-4-carboxamide
SMILESCCCN(CC)C(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C12H23N3O3/c1-3-7-15(4-2)11(16)12(10(13)14-17)5-8-18-9-6-12/h17H,3-9H2,1-2H3,(H2,13,14)
InChIKeyMFLRTKFCXMCQAY-UHFFFAOYSA-N
XLogP0.79
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.79
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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Related Compounds

N,N-diethyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920640
1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-propylcyclopropane-1-carboxamide
CID 80597605
N-butyl-N-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76920770
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclopentane-1-carboxamide
CID 76920095
N-(cyclopropylmethyl)-1-(N'-hydroxycarbamimidoyl)-N-propylcyclopropane-1-carboxamide
CID 80597158
4-(N'-hydroxycarbamimidoyl)-N-methyl-N-(3-methylbutyl)oxane-4-carboxamide
CID 76921654
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-methylpropyl)cyclopropane-1-carboxamide
CID 80597509
4-(N'-hydroxycarbamimidoyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]oxane-4-carboxamide
CID 76921663
N-(2-amino-2-oxoethyl)-N-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 103103732
4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920789
4-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-2-methylpropyl)-N-methyloxane-4-carboxamide
CID 79385785
4-(N'-hydroxycarbamimidoyl)-N-(3-methoxypropyl)-N-methyloxane-4-carboxamide
CID 76979866

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(N'-hydroxycarbamimidoyl)-N-propyloxane-4-carboxamide?
The IUPAC name of N-ethyl-4-(N'-hydroxycarbamimidoyl)-N-propyloxane-4-carboxamide (CID 76920067) is N-ethyl-4-(N'-hydroxycarbamimidoyl)-N-propyloxane-4-carboxamide.
What is the SMILES notation for N-ethyl-4-(N'-hydroxycarbamimidoyl)-N-propyloxane-4-carboxamide?
The canonical SMILES for N-ethyl-4-(N'-hydroxycarbamimidoyl)-N-propyloxane-4-carboxamide is CCCN(CC)C(=O)C1(C(N)=NO)CCOCC1.
What is the InChIKey of N-ethyl-4-(N'-hydroxycarbamimidoyl)-N-propyloxane-4-carboxamide?
The InChIKey is MFLRTKFCXMCQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-3-7-15(4-2)11(16)12(10(13)14-17)5-8-18-9-6-12/h17H,3-9H2,1-2H3,(H2,13,14).
What are the key properties of N-ethyl-4-(N'-hydroxycarbamimidoyl)-N-propyloxane-4-carboxamide?
N-ethyl-4-(N'-hydroxycarbamimidoyl)-N-propyloxane-4-carboxamide has a molecular weight of 257.33 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(N'-hydroxycarbamimidoyl)-N-propyloxane-4-carboxamide is sourced from PubChem (CID 76920067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).