2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(3-hydroxypropyl)-N-propan-2-ylacetamide

C15H23N3O3 — CID 77000861

IUPAC2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(3-hydroxypropyl)-N-propan-2-ylacetamide
SMILESCC(C)N(CCCO)C(=O)Cc1ccc(C(N)=NO)cc1
InChIInChI=1S/C15H23N3O3/c1-11(2)18(8-3-9-19)14(20)10-12-4-6-13(7-5-12)15(16)17-21/h4-7,11,19,21H,3,8-10H2,1-2H3,(H2,16,17)
InChIKeyODOVYQJOKQNFFA-UHFFFAOYSA-N
MW293.37 g/mol
LogP0.94
Rot. Bonds7

About 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(3-hydroxypropyl)-N-propan-2-ylacetamide

2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(3-hydroxypropyl)-N-propan-2-ylacetamide (PubChem CID 77000861) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(3-hydroxypropyl)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(3-hydroxypropyl)-N-propan-2-ylacetamide
PubChem CID77000861
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(3-hydroxypropyl)-N-propan-2-ylacetamide
SMILESCC(C)N(CCCO)C(=O)Cc1ccc(C(N)=NO)cc1
InChIInChI=1S/C15H23N3O3/c1-11(2)18(8-3-9-19)14(20)10-12-4-6-13(7-5-12)15(16)17-21/h4-7,11,19,21H,3,8-10H2,1-2H3,(H2,16,17)
InChIKeyODOVYQJOKQNFFA-UHFFFAOYSA-N
XLogP0.94
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 50.94
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

2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 77000859
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-propan-2-yl-N-propylacetamide
CID 77001388
N-butan-2-yl-N-ethyl-2-[4-(N'-hydroxycarbamimidoyl)phenyl]acetamide
CID 77001522
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N,N-bis(2-hydroxyethyl)acetamide
CID 77001853
2-(4-ethoxyphenyl)-N-(3-hydroxypropyl)-N-propan-2-ylacetamide
CID 61039311
N-(3-hydroxypropyl)-N-propan-2-yl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 61038549
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-N-(4-methylpentan-2-yl)acetamide
CID 77000986
N-(3-hydroxypropyl)-2-(3-methoxy-4-methylphenyl)-N-propan-2-ylacetamide
CID 61039698
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[2-[methyl(propan-2-yl)amino]ethyl]acetamide
CID 77001262
2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-methyl-N-(2-methylsulfanylethyl)acetamide
CID 112663195
2-(3-fluorophenyl)-N-(3-hydroxypropyl)-N-propan-2-ylacetamide
CID 54917289
N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-3-methylbenzenecarboximidamide
CID 114482548

Frequently Asked Questions

What is the IUPAC name of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(3-hydroxypropyl)-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(3-hydroxypropyl)-N-propan-2-ylacetamide (CID 77000861) is 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(3-hydroxypropyl)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(3-hydroxypropyl)-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(3-hydroxypropyl)-N-propan-2-ylacetamide is CC(C)N(CCCO)C(=O)Cc1ccc(C(N)=NO)cc1.
What is the InChIKey of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(3-hydroxypropyl)-N-propan-2-ylacetamide?
The InChIKey is ODOVYQJOKQNFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-11(2)18(8-3-9-19)14(20)10-12-4-6-13(7-5-12)15(16)17-21/h4-7,11,19,21H,3,8-10H2,1-2H3,(H2,16,17).
What are the key properties of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(3-hydroxypropyl)-N-propan-2-ylacetamide?
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(3-hydroxypropyl)-N-propan-2-ylacetamide has a molecular weight of 293.37 g/mol, XLogP of 0.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(3-hydroxypropyl)-N-propan-2-ylacetamide is sourced from PubChem (CID 77000861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).