N-(2-butoxyethyl)-3-(N'-hydroxycarbamimidoyl)benzamide

C14H21N3O3 — CID 76928576

IUPACN-(2-butoxyethyl)-3-(N'-hydroxycarbamimidoyl)benzamide
SMILESCCCCOCCNC(=O)c1cccc(C(N)=NO)c1
InChIInChI=1S/C14H21N3O3/c1-2-3-8-20-9-7-16-14(18)12-6-4-5-11(10-12)13(15)17-19/h4-6,10,19H,2-3,7-9H2,1H3,(H2,15,17)(H,16,18)
InChIKeyBSHKHBXNCLUCJI-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.33
Rot. Bonds8

About N-(2-butoxyethyl)-3-(N'-hydroxycarbamimidoyl)benzamide

N-(2-butoxyethyl)-3-(N'-hydroxycarbamimidoyl)benzamide (PubChem CID 76928576) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-(2-butoxyethyl)-3-(N'-hydroxycarbamimidoyl)benzamide.

Molecular Properties

Compound NameN-(2-butoxyethyl)-3-(N'-hydroxycarbamimidoyl)benzamide
PubChem CID76928576
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN-(2-butoxyethyl)-3-(N'-hydroxycarbamimidoyl)benzamide
SMILESCCCCOCCNC(=O)c1cccc(C(N)=NO)c1
InChIInChI=1S/C14H21N3O3/c1-2-3-8-20-9-7-16-14(18)12-6-4-5-11(10-12)13(15)17-19/h4-6,10,19H,2-3,7-9H2,1H3,(H2,15,17)(H,16,18)
InChIKeyBSHKHBXNCLUCJI-UHFFFAOYSA-N
XLogP1.33
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

butyl 3-(N'-hydroxycarbamimidoyl)benzoate
CID 123693701
3-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfanylpropyl)benzamide
CID 76996492
3-(2-butoxyethoxymethyl)-N'-hydroxybenzenecarboximidamide
CID 43128365
3-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylethyl)benzamide
CID 76996589
3-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methylsulfonylethyl)benzamide
CID 54934612
3-amino-N-(2-butoxyethyl)-4-methylbenzamide
CID 61169083
3-bromo-N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111692915
N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111693410
3-(N'-hydroxycarbamimidoyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 76947355
4-amino-N-(2-butoxyethyl)benzamide
CID 61171616
3-[(E)-N'-hydroxycarbamimidoyl]-N-[(4-propylphenyl)methyl]benzamide
CID 59959770
N-(cyclobutylmethyl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43298902

Frequently Asked Questions

What is the IUPAC name of N-(2-butoxyethyl)-3-(N'-hydroxycarbamimidoyl)benzamide?
The IUPAC name of N-(2-butoxyethyl)-3-(N'-hydroxycarbamimidoyl)benzamide (CID 76928576) is N-(2-butoxyethyl)-3-(N'-hydroxycarbamimidoyl)benzamide.
What is the SMILES notation for N-(2-butoxyethyl)-3-(N'-hydroxycarbamimidoyl)benzamide?
The canonical SMILES for N-(2-butoxyethyl)-3-(N'-hydroxycarbamimidoyl)benzamide is CCCCOCCNC(=O)c1cccc(C(N)=NO)c1.
What is the InChIKey of N-(2-butoxyethyl)-3-(N'-hydroxycarbamimidoyl)benzamide?
The InChIKey is BSHKHBXNCLUCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-2-3-8-20-9-7-16-14(18)12-6-4-5-11(10-12)13(15)17-19/h4-6,10,19H,2-3,7-9H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of N-(2-butoxyethyl)-3-(N'-hydroxycarbamimidoyl)benzamide?
N-(2-butoxyethyl)-3-(N'-hydroxycarbamimidoyl)benzamide has a molecular weight of 279.34 g/mol, XLogP of 1.33, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxyethyl)-3-(N'-hydroxycarbamimidoyl)benzamide is sourced from PubChem (CID 76928576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).