N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxane-3-carboxamide

C14H19N3O3 — CID 76982070

IUPACN-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxane-3-carboxamide
SMILESNC(=NO)c1ccc(CNC(=O)C2CCCOC2)cc1
InChIInChI=1S/C14H19N3O3/c15-13(17-19)11-5-3-10(4-6-11)8-16-14(18)12-2-1-7-20-9-12/h3-6,12,19H,1-2,7-9H2,(H2,15,17)(H,16,18)
InChIKeyBBOWWGHTDSMGSB-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.82
Rot. Bonds4

About N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxane-3-carboxamide

N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxane-3-carboxamide (PubChem CID 76982070) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxane-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxane-3-carboxamide
PubChem CID76982070
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC NameN-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxane-3-carboxamide
SMILESNC(=NO)c1ccc(CNC(=O)C2CCCOC2)cc1
InChIInChI=1S/C14H19N3O3/c15-13(17-19)11-5-3-10(4-6-11)8-16-14(18)12-2-1-7-20-9-12/h3-6,12,19H,1-2,7-9H2,(H2,15,17)(H,16,18)
InChIKeyBBOWWGHTDSMGSB-UHFFFAOYSA-N
XLogP0.82
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.82
H-Bond Donors ≤ 53
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-[(4-methoxyphenyl)methyl]oxane-3-carboxamide
CID 110851625
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]thiolane-3-carboxamide
CID 77021604
N-[3-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide
CID 76982117
N-[(4-hydroxyphenyl)methyl]oxolane-3-carboxamide
CID 115595322
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 76932736
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]cyclobutanecarboxamide
CID 76932795
N-[(3-bromo-4-methylphenyl)methyl]oxane-3-carboxamide
CID 170616174
N-[4-(2-amino-2-hydroxyiminoethyl)phenyl]oxane-3-carboxamide
CID 76982068
4-(N'-hydroxycarbamimidoyl)-N-(oxan-3-yl)benzamide
CID 76995462
N-[(4-carbamothioylphenyl)methyl]cyclooctanecarboxamide
CID 65018764
N-[2-(N'-hydroxycarbamimidoyl)phenyl]oxane-3-carboxamide
CID 76982116
N-(3-amino-3-sulfanylidenepropyl)oxane-3-carboxamide
CID 63014889

Frequently Asked Questions

What is the IUPAC name of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxane-3-carboxamide?
The IUPAC name of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxane-3-carboxamide (CID 76982070) is N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxane-3-carboxamide.
What is the SMILES notation for N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxane-3-carboxamide?
The canonical SMILES for N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxane-3-carboxamide is NC(=NO)c1ccc(CNC(=O)C2CCCOC2)cc1.
What is the InChIKey of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxane-3-carboxamide?
The InChIKey is BBOWWGHTDSMGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c15-13(17-19)11-5-3-10(4-6-11)8-16-14(18)12-2-1-7-20-9-12/h3-6,12,19H,1-2,7-9H2,(H2,15,17)(H,16,18).
What are the key properties of N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxane-3-carboxamide?
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxane-3-carboxamide has a molecular weight of 277.32 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]oxane-3-carboxamide is sourced from PubChem (CID 76982070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).