3-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide

C14H20N4O3 — CID 76910215

IUPAC3-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide
SMILESCCCN(CC(=O)NC)C(=O)c1cccc(C(N)=NO)c1
InChIInChI=1S/C14H20N4O3/c1-3-7-18(9-12(19)16-2)14(20)11-6-4-5-10(8-11)13(15)17-21/h4-6,8,21H,3,7,9H2,1-2H3,(H2,15,17)(H,16,19)
InChIKeyCANCGLOZCBDLJQ-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.38
Rot. Bonds6

About 3-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide

3-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide (PubChem CID 76910215) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide.

Molecular Properties

Compound Name3-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide
PubChem CID76910215
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name3-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide
SMILESCCCN(CC(=O)NC)C(=O)c1cccc(C(N)=NO)c1
InChIInChI=1S/C14H20N4O3/c1-3-7-18(9-12(19)16-2)14(20)11-6-4-5-10(8-11)13(15)17-21/h4-6,8,21H,3,7,9H2,1-2H3,(H2,15,17)(H,16,19)
InChIKeyCANCGLOZCBDLJQ-UHFFFAOYSA-N
XLogP0.38
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.38
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

N-ethyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-propylbenzamide
CID 43269064
3-(chloromethyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide
CID 54916209
3-chloro-4-iodo-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide
CID 103735187
4-amino-3,5-dichloro-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide
CID 82833354
N-[2-(methylamino)-2-oxoethyl]-N-propyl-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
CID 104614789
N-[2-(dimethylamino)ethyl]-3-(N'-hydroxycarbamimidoyl)-N-methylbenzamide
CID 77017462
N-[(2Z)-2-amino-2-hydroxyiminoethyl]-3,4-dihydroxy-N-propylbenzamide
CID 107728907
N-(2-amino-2-hydroxyiminoethyl)-3,4-difluoro-N-propylbenzamide
CID 76927636
3-bromo-4-methoxy-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide
CID 61040728
N-ethyl-3-(N'-hydroxycarbamimidoyl)-N-(thiophen-2-ylmethyl)benzamide
CID 76904150
N-[2-(dimethylamino)ethyl]-4-(N'-hydroxycarbamimidoyl)-N-propylbenzamide
CID 76929707
2-fluoro-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide
CID 61046623

Frequently Asked Questions

What is the IUPAC name of 3-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide?
The IUPAC name of 3-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide (CID 76910215) is 3-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide.
What is the SMILES notation for 3-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide?
The canonical SMILES for 3-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide is CCCN(CC(=O)NC)C(=O)c1cccc(C(N)=NO)c1.
What is the InChIKey of 3-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide?
The InChIKey is CANCGLOZCBDLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-3-7-18(9-12(19)16-2)14(20)11-6-4-5-10(8-11)13(15)17-21/h4-6,8,21H,3,7,9H2,1-2H3,(H2,15,17)(H,16,19).
What are the key properties of 3-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide?
3-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide has a molecular weight of 292.34 g/mol, XLogP of 0.38, 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-(methylamino)-2-oxoethyl]-N-propylbenzamide is sourced from PubChem (CID 76910215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).