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

C12H18N4O3 — CID 77065797

IUPAC3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]propanamide
SMILESCOc1ccc(CNCCC(N)=O)cc1C(N)=NO
InChIInChI=1S/C12H18N4O3/c1-19-10-3-2-8(6-9(10)12(14)16-18)7-15-5-4-11(13)17/h2-3,6,15,18H,4-5,7H2,1H3,(H2,13,17)(H2,14,16)
InChIKeyAMYMBPXYGWGABS-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.25
Rot. Bonds7

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

3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]propanamide (PubChem CID 77065797) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]propanamide.

Molecular Properties

Compound Name3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]propanamide
PubChem CID77065797
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]propanamide
SMILESCOc1ccc(CNCCC(N)=O)cc1C(N)=NO
InChIInChI=1S/C12H18N4O3/c1-19-10-3-2-8(6-9(10)12(14)16-18)7-15-5-4-11(13)17/h2-3,6,15,18H,4-5,7H2,1H3,(H2,13,17)(H2,14,16)
InChIKeyAMYMBPXYGWGABS-UHFFFAOYSA-N
XLogP-0.25
TPSA122.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.25
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]-N-methylpropanamide
CID 77066079
N'-hydroxy-2-methoxy-5-(propylaminomethyl)benzenecarboximidamide
CID 77065913
N'-hydroxy-5-[(3-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide
CID 77065859
N'-hydroxy-2-methoxy-5-[(2-methylsulfanylethylamino)methyl]benzenecarboximidamide
CID 65340181
N'-hydroxy-2-methoxy-5-[(2-propan-2-yloxyethylamino)methyl]benzenecarboximidamide
CID 104762048
N'-hydroxy-5-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2-methoxybenzenecarboximidamide
CID 77065968
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
5-[(3,4-dimethoxyphenyl)methylamino]pentanamide
CID 106233498
3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide
CID 65335970
5-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106177194

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]propanamide?
The IUPAC name of 3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]propanamide (CID 77065797) is 3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]propanamide.
What is the SMILES notation for 3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]propanamide?
The canonical SMILES for 3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]propanamide is COc1ccc(CNCCC(N)=O)cc1C(N)=NO.
What is the InChIKey of 3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]propanamide?
The InChIKey is AMYMBPXYGWGABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-19-10-3-2-8(6-9(10)12(14)16-18)7-15-5-4-11(13)17/h2-3,6,15,18H,4-5,7H2,1H3,(H2,13,17)(H2,14,16).
What are the key properties of 3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]propanamide?
3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]propanamide has a molecular weight of 266.30 g/mol, XLogP of -0.25, 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]propanamide is sourced from PubChem (CID 77065797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).