3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]-N-methylpropanamide

C13H20N4O3 — CID 77066079

IUPAC3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]-N-methylpropanamide
SMILESCNC(=O)CCNCc1ccc(OC)c(C(N)=NO)c1
InChIInChI=1S/C13H20N4O3/c1-15-12(18)5-6-16-8-9-3-4-11(20-2)10(7-9)13(14)17-19/h3-4,7,16,19H,5-6,8H2,1-2H3,(H2,14,17)(H,15,18)
InChIKeyCFNZLDPZUOHUFN-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.02
Rot. Bonds7

About 3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]-N-methylpropanamide

3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]-N-methylpropanamide (PubChem CID 77066079) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]-N-methylpropanamide.

Molecular Properties

Compound Name3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]-N-methylpropanamide
PubChem CID77066079
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]-N-methylpropanamide
SMILESCNC(=O)CCNCc1ccc(OC)c(C(N)=NO)c1
InChIInChI=1S/C13H20N4O3/c1-15-12(18)5-6-16-8-9-3-4-11(20-2)10(7-9)13(14)17-19/h3-4,7,16,19H,5-6,8H2,1-2H3,(H2,14,17)(H,15,18)
InChIKeyCFNZLDPZUOHUFN-UHFFFAOYSA-N
XLogP0.02
TPSA108.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]propanamide
CID 77065797
N'-hydroxy-2-methoxy-5-(propylaminomethyl)benzenecarboximidamide
CID 77065913
N'-hydroxy-5-[(3-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide
CID 77065859
N'-hydroxy-5-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2-methoxybenzenecarboximidamide
CID 77065968
N'-hydroxy-2-methoxy-5-[(2-methylsulfanylethylamino)methyl]benzenecarboximidamide
CID 65340181
N'-hydroxy-2-methoxy-5-[(2-propan-2-yloxyethylamino)methyl]benzenecarboximidamide
CID 104762048
5-[(3-ethoxypropylamino)methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 77065815
5-[(cyclopropylmethylamino)methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 77065912
2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxyphenyl]methylamino]ethyl carbamate
CID 106789955
2-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]-N,N-dimethylpropanamide
CID 77066010
5-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106177194
N'-hydroxy-5-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxybenzenecarboximidamide
CID 77065806

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]-N-methylpropanamide?
The IUPAC name of 3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]-N-methylpropanamide (CID 77066079) is 3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]-N-methylpropanamide.
What is the SMILES notation for 3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]-N-methylpropanamide?
The canonical SMILES for 3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]-N-methylpropanamide is CNC(=O)CCNCc1ccc(OC)c(C(N)=NO)c1.
What is the InChIKey of 3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]-N-methylpropanamide?
The InChIKey is CFNZLDPZUOHUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-15-12(18)5-6-16-8-9-3-4-11(20-2)10(7-9)13(14)17-19/h3-4,7,16,19H,5-6,8H2,1-2H3,(H2,14,17)(H,15,18).
What are the key properties of 3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]-N-methylpropanamide?
3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]-N-methylpropanamide has a molecular weight of 280.33 g/mol, XLogP of 0.02, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]-N-methylpropanamide is sourced from PubChem (CID 77066079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).