3-(N'-hydroxycarbamimidoyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide

C14H22N4O2 — CID 76947355

IUPAC3-(N'-hydroxycarbamimidoyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
SMILESCC(C)N(C)CCNC(=O)c1cccc(C(N)=NO)c1
InChIInChI=1S/C14H22N4O2/c1-10(2)18(3)8-7-16-14(19)12-6-4-5-11(9-12)13(15)17-20/h4-6,9-10,20H,7-8H2,1-3H3,(H2,15,17)(H,16,19)
InChIKeyZZCACVRUCDSXQY-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.85
Rot. Bonds6

About 3-(N'-hydroxycarbamimidoyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide

3-(N'-hydroxycarbamimidoyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide (PubChem CID 76947355) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-(N'-hydroxycarbamimidoyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name3-(N'-hydroxycarbamimidoyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
PubChem CID76947355
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name3-(N'-hydroxycarbamimidoyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
SMILESCC(C)N(C)CCNC(=O)c1cccc(C(N)=NO)c1
InChIInChI=1S/C14H22N4O2/c1-10(2)18(3)8-7-16-14(19)12-6-4-5-11(9-12)13(15)17-20/h4-6,9-10,20H,7-8H2,1-3H3,(H2,15,17)(H,16,19)
InChIKeyZZCACVRUCDSXQY-UHFFFAOYSA-N
XLogP0.85
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.85
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

3-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide;dihydrochloride
CID 119874425
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-[2-[methyl(propan-2-yl)amino]ethyl]acetamide
CID 77001262
3-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methylsulfonylethyl)benzamide
CID 54934612
3-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfanylethyl)benzamide
CID 76996589
3-(3-aminoprop-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 62640695
3-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfanylpropyl)benzamide
CID 76996492
N-(2-butoxyethyl)-3-(N'-hydroxycarbamimidoyl)benzamide
CID 76928576
3-amino-N-[2-[butan-2-yl(methyl)amino]ethyl]benzamide
CID 103814251
3-amino-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 55097599
3-(dimethylamino)-N-[3-[methyl(propan-2-yl)amino]propyl]benzamide
CID 47182779
N-[2-[methyl(propan-2-yl)amino]ethyl]-3H-benzimidazole-5-carboxamide
CID 62635083
3-[(Z)-N'-hydroxycarbamimidoyl]-N-methyl-N-(3-methylbutan-2-yl)benzamide
CID 43570523

Frequently Asked Questions

What is the IUPAC name of 3-(N'-hydroxycarbamimidoyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide?
The IUPAC name of 3-(N'-hydroxycarbamimidoyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide (CID 76947355) is 3-(N'-hydroxycarbamimidoyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide.
What is the SMILES notation for 3-(N'-hydroxycarbamimidoyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide?
The canonical SMILES for 3-(N'-hydroxycarbamimidoyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide is CC(C)N(C)CCNC(=O)c1cccc(C(N)=NO)c1.
What is the InChIKey of 3-(N'-hydroxycarbamimidoyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide?
The InChIKey is ZZCACVRUCDSXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-10(2)18(3)8-7-16-14(19)12-6-4-5-11(9-12)13(15)17-20/h4-6,9-10,20H,7-8H2,1-3H3,(H2,15,17)(H,16,19).
What are the key properties of 3-(N'-hydroxycarbamimidoyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide?
3-(N'-hydroxycarbamimidoyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide has a molecular weight of 278.36 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N'-hydroxycarbamimidoyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide is sourced from PubChem (CID 76947355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).