2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[1-(2H-tetrazol-5-yl)ethyl]acetamide

C12H15N7O2 — CID 77001396

IUPAC2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[1-(2H-tetrazol-5-yl)ethyl]acetamide
SMILESCC(NC(=O)Cc1ccc(C(N)=NO)cc1)c1nn[nH]n1
InChIInChI=1S/C12H15N7O2/c1-7(12-15-18-19-16-12)14-10(20)6-8-2-4-9(5-3-8)11(13)17-21/h2-5,7,21H,6H2,1H3,(H2,13,17)(H,14,20)(H,15,16,18,19)
InChIKeyBVXYFOZYAPVXBL-UHFFFAOYSA-N
MW289.30 g/mol
LogP-0.29
Rot. Bonds5

About 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[1-(2H-tetrazol-5-yl)ethyl]acetamide

2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[1-(2H-tetrazol-5-yl)ethyl]acetamide (PubChem CID 77001396) has the molecular formula C12H15N7O2 and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[1-(2H-tetrazol-5-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[1-(2H-tetrazol-5-yl)ethyl]acetamide
PubChem CID77001396
Molecular FormulaC12H15N7O2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[1-(2H-tetrazol-5-yl)ethyl]acetamide
SMILESCC(NC(=O)Cc1ccc(C(N)=NO)cc1)c1nn[nH]n1
InChIInChI=1S/C12H15N7O2/c1-7(12-15-18-19-16-12)14-10(20)6-8-2-4-9(5-3-8)11(13)17-21/h2-5,7,21H,6H2,1H3,(H2,13,17)(H,14,20)(H,15,16,18,19)
InChIKeyBVXYFOZYAPVXBL-UHFFFAOYSA-N
XLogP-0.29
TPSA142.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-chlorophenyl)-N-[1-(2H-tetrazol-5-yl)ethyl]acetamide
CID 60929808
N-(3,3-dimethylbutan-2-yl)-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide
CID 104829523
N-(1-cyclopentylethyl)-2-[4-(N'-hydroxycarbamimidoyl)phenyl]acetamide
CID 77020413
4-methoxy-N-[1-(2H-tetrazol-5-yl)ethyl]benzamide
CID 60910753
1-(N'-hydroxycarbamimidoyl)-N-[1-(2H-tetrazol-5-yl)ethyl]cyclopropane-1-carboxamide
CID 80597791
2-(4-methoxyphenoxy)-N-[1-(2H-tetrazol-5-yl)ethyl]acetamide
CID 60929201
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methoxybutan-2-yl)acetamide
CID 77035835
3-(1,3-benzodioxol-5-yl)-N-[1-(2H-tetrazol-5-yl)ethyl]propanamide
CID 60930540
4-[(4-fluorophenyl)methylamino]-N-[1-(2H-tetrazol-5-yl)ethyl]benzamide
CID 45251703
N-[1-(2H-tetrazol-5-yl)ethyl]but-3-enamide
CID 62679492
5-amino-N-[1-(2H-tetrazol-5-yl)ethyl]hexanamide
CID 82851846
N-[1-(2H-tetrazol-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 60911386

Frequently Asked Questions

What is the IUPAC name of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[1-(2H-tetrazol-5-yl)ethyl]acetamide?
The IUPAC name of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[1-(2H-tetrazol-5-yl)ethyl]acetamide (CID 77001396) is 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[1-(2H-tetrazol-5-yl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[1-(2H-tetrazol-5-yl)ethyl]acetamide?
The canonical SMILES for 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[1-(2H-tetrazol-5-yl)ethyl]acetamide is CC(NC(=O)Cc1ccc(C(N)=NO)cc1)c1nn[nH]n1.
What is the InChIKey of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[1-(2H-tetrazol-5-yl)ethyl]acetamide?
The InChIKey is BVXYFOZYAPVXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N7O2/c1-7(12-15-18-19-16-12)14-10(20)6-8-2-4-9(5-3-8)11(13)17-21/h2-5,7,21H,6H2,1H3,(H2,13,17)(H,14,20)(H,15,16,18,19).
What are the key properties of 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[1-(2H-tetrazol-5-yl)ethyl]acetamide?
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[1-(2H-tetrazol-5-yl)ethyl]acetamide has a molecular weight of 289.30 g/mol, XLogP of -0.29, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[1-(2H-tetrazol-5-yl)ethyl]acetamide is sourced from PubChem (CID 77001396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).