2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methylpyrrolidin-3-yl)acetamide

C14H20N4O2 — CID 77001325

IUPAC2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methylpyrrolidin-3-yl)acetamide
SMILESCN1CCC(NC(=O)Cc2ccc(C(N)=NO)cc2)C1
InChIInChI=1S/C14H20N4O2/c1-18-7-6-12(9-18)16-13(19)8-10-2-4-11(5-3-10)14(15)17-20/h2-5,12,20H,6-9H2,1H3,(H2,15,17)(H,16,19)
InChIKeyDTTZEDNGVLSMBX-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.14
Rot. Bonds4

About 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methylpyrrolidin-3-yl)acetamide

2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methylpyrrolidin-3-yl)acetamide (PubChem CID 77001325) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methylpyrrolidin-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methylpyrrolidin-3-yl)acetamide
PubChem CID77001325
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methylpyrrolidin-3-yl)acetamide
SMILESCN1CCC(NC(=O)Cc2ccc(C(N)=NO)cc2)C1
InChIInChI=1S/C14H20N4O2/c1-18-7-6-12(9-18)16-13(19)8-10-2-4-11(5-3-10)14(15)17-20/h2-5,12,20H,6-9H2,1H3,(H2,15,17)(H,16,19)
InChIKeyDTTZEDNGVLSMBX-UHFFFAOYSA-N
XLogP0.14
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.14
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methylpyrrolidin-3-yl)acetamide?
The IUPAC name of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methylpyrrolidin-3-yl)acetamide (CID 77001325) is 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methylpyrrolidin-3-yl)acetamide.
What is the SMILES notation for 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methylpyrrolidin-3-yl)acetamide?
The canonical SMILES for 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methylpyrrolidin-3-yl)acetamide is CN1CCC(NC(=O)Cc2ccc(C(N)=NO)cc2)C1.
What is the InChIKey of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methylpyrrolidin-3-yl)acetamide?
The InChIKey is DTTZEDNGVLSMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-18-7-6-12(9-18)16-13(19)8-10-2-4-11(5-3-10)14(15)17-20/h2-5,12,20H,6-9H2,1H3,(H2,15,17)(H,16,19).
What are the key properties of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methylpyrrolidin-3-yl)acetamide?
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methylpyrrolidin-3-yl)acetamide has a molecular weight of 276.34 g/mol, XLogP of 0.14, 4 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-(1-methylpyrrolidin-3-yl)acetamide is sourced from PubChem (CID 77001325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).