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

C14H21N3O3 — CID 77000859

IUPAC2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
SMILESCC(C)N(CCO)C(=O)Cc1ccc(C(N)=NO)cc1
InChIInChI=1S/C14H21N3O3/c1-10(2)17(7-8-18)13(19)9-11-3-5-12(6-4-11)14(15)16-20/h3-6,10,18,20H,7-9H2,1-2H3,(H2,15,16)
InChIKeyKDLXARJMJLMMKR-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.55
Rot. Bonds6

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

2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide (PubChem CID 77000859) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
PubChem CID77000859
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
SMILESCC(C)N(CCO)C(=O)Cc1ccc(C(N)=NO)cc1
InChIInChI=1S/C14H21N3O3/c1-10(2)17(7-8-18)13(19)9-11-3-5-12(6-4-11)14(15)16-20/h3-6,10,18,20H,7-9H2,1-2H3,(H2,15,16)
InChIKeyKDLXARJMJLMMKR-UHFFFAOYSA-N
XLogP0.55
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.55
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-(3-hydroxypropyl)-N-propan-2-ylacetamide
CID 77000861
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-propan-2-yl-N-propylacetamide
CID 77001388
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N,N-bis(2-hydroxyethyl)acetamide
CID 77001853
N-butan-2-yl-N-ethyl-2-[4-(N'-hydroxycarbamimidoyl)phenyl]acetamide
CID 77001522
2-(4-acetamidophenyl)-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 43572893
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methyl-N-(4-methylpentan-2-yl)acetamide
CID 77000986
2-[4-(difluoromethoxy)phenyl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 43572897
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
N-cyclopropyl-2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-methylacetamide
CID 77001320
2-[4-(aminomethyl)phenyl]-N-propan-2-yl-N-propylacetamide
CID 63588884
N-(3,3-dimethylbutan-2-yl)-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide
CID 104829523

Frequently Asked Questions

What is the IUPAC name of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide (CID 77000859) is 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide is CC(C)N(CCO)C(=O)Cc1ccc(C(N)=NO)cc1.
What is the InChIKey of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide?
The InChIKey is KDLXARJMJLMMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10(2)17(7-8-18)13(19)9-11-3-5-12(6-4-11)14(15)16-20/h3-6,10,18,20H,7-9H2,1-2H3,(H2,15,16).
What are the key properties of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide?
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-hydroxyethyl)-N-propan-2-ylacetamide has a molecular weight of 279.34 g/mol, XLogP of 0.55, 6 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-(2-hydroxyethyl)-N-propan-2-ylacetamide is sourced from PubChem (CID 77000859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).