N,N-diethyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide

C11H21N3O3 — CID 76920640

IUPACN,N-diethyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
SMILESCCN(CC)C(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C11H21N3O3/c1-3-14(4-2)10(15)11(9(12)13-16)5-7-17-8-6-11/h16H,3-8H2,1-2H3,(H2,12,13)
InChIKeyPMTLQCPCCBVVML-UHFFFAOYSA-N
MW243.31 g/mol
LogP0.40
Rot. Bonds4

About N,N-diethyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide

N,N-diethyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide (PubChem CID 76920640) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is N,N-diethyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
PubChem CID76920640
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC NameN,N-diethyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
SMILESCCN(CC)C(=O)C1(C(N)=NO)CCOCC1
InChIInChI=1S/C11H21N3O3/c1-3-14(4-2)10(15)11(9(12)13-16)5-7-17-8-6-11/h16H,3-8H2,1-2H3,(H2,12,13)
InChIKeyPMTLQCPCCBVVML-UHFFFAOYSA-N
XLogP0.40
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.40
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-ethyl-4-(N'-hydroxycarbamimidoyl)-N-propyloxane-4-carboxamide
CID 76920067
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-methylpropyl)cyclopropane-1-carboxamide
CID 80597509
N-(2-amino-2-oxoethyl)-N-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 103103732
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclopentane-1-carboxamide
CID 76920095
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-methyl-N-(3-methylbutyl)oxane-4-carboxamide
CID 76921654
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-methylbutyl)cyclopentane-1-carboxamide
CID 79470174
N-butyl-N-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76920770
4-(N'-hydroxycarbamimidoyl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]oxane-4-carboxamide
CID 76921663
4-amino-N,N-diethyloxane-4-carboxamide
CID 115293439
N-(2-amino-2-oxoethyl)-4-carbamothioyl-N-ethyloxane-4-carboxamide
CID 103102509

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide?
The IUPAC name of N,N-diethyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide (CID 76920640) is N,N-diethyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide.
What is the SMILES notation for N,N-diethyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide?
The canonical SMILES for N,N-diethyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide is CCN(CC)C(=O)C1(C(N)=NO)CCOCC1.
What is the InChIKey of N,N-diethyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide?
The InChIKey is PMTLQCPCCBVVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3/c1-3-14(4-2)10(15)11(9(12)13-16)5-7-17-8-6-11/h16H,3-8H2,1-2H3,(H2,12,13).
What are the key properties of N,N-diethyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide?
N,N-diethyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide has a molecular weight of 243.31 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide is sourced from PubChem (CID 76920640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).