2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxyphenyl]methylamino]ethyl carbamate

C12H18N4O4 — CID 106789955

IUPAC2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxyphenyl]methylamino]ethyl carbamate
SMILESCOc1cc(CNCCOC(N)=O)ccc1/C(N)=N/O
InChIInChI=1S/C12H18N4O4/c1-19-10-6-8(2-3-9(10)11(13)16-18)7-15-4-5-20-12(14)17/h2-3,6,15,18H,4-5,7H2,1H3,(H2,13,16)(H2,14,17)
InChIKeyJNBRERVOPVLSHH-UHFFFAOYSA-N
MW282.30 g/mol
LogP-0.03
Rot. Bonds7

About 2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxyphenyl]methylamino]ethyl carbamate

2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxyphenyl]methylamino]ethyl carbamate (PubChem CID 106789955) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxyphenyl]methylamino]ethyl carbamate.

Molecular Properties

Compound Name2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxyphenyl]methylamino]ethyl carbamate
PubChem CID106789955
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxyphenyl]methylamino]ethyl carbamate
SMILESCOc1cc(CNCCOC(N)=O)ccc1/C(N)=N/O
InChIInChI=1S/C12H18N4O4/c1-19-10-6-8(2-3-9(10)11(13)16-18)7-15-4-5-20-12(14)17/h2-3,6,15,18H,4-5,7H2,1H3,(H2,13,16)(H2,14,17)
InChIKeyJNBRERVOPVLSHH-UHFFFAOYSA-N
XLogP-0.03
TPSA132.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

4-[[3-(dimethylamino)propylamino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789509
N'-hydroxy-2-methoxy-4-[[[(E)-pent-3-enyl]amino]methyl]benzenecarboximidamide
CID 106789997
2-[(3-ethoxy-4-methoxyphenyl)methylamino]ethyl carbamate
CID 83211785
N'-hydroxy-4-[(2-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide
CID 106789546
4-[(2,3-dimethylbutylamino)methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789774
3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]propanamide
CID 77065797
N'-hydroxy-5-[[2-(2-hydroxyethoxy)ethylamino]methyl]-2-methoxybenzenecarboximidamide
CID 77065968
N'-hydroxy-2-methoxy-5-[(2-propan-2-yloxyethylamino)methyl]benzenecarboximidamide
CID 104762048
N'-hydroxy-2-methoxy-5-(propylaminomethyl)benzenecarboximidamide
CID 77065913
3-[[3-(N'-hydroxycarbamimidoyl)-4-methoxyphenyl]methylamino]-N-methylpropanamide
CID 77066079
4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789636
4-[[(5-chlorothiophen-2-yl)methylamino]methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106789762

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxyphenyl]methylamino]ethyl carbamate?
The IUPAC name of 2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxyphenyl]methylamino]ethyl carbamate (CID 106789955) is 2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxyphenyl]methylamino]ethyl carbamate.
What is the SMILES notation for 2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxyphenyl]methylamino]ethyl carbamate?
The canonical SMILES for 2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxyphenyl]methylamino]ethyl carbamate is COc1cc(CNCCOC(N)=O)ccc1/C(N)=N/O.
What is the InChIKey of 2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxyphenyl]methylamino]ethyl carbamate?
The InChIKey is JNBRERVOPVLSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-19-10-6-8(2-3-9(10)11(13)16-18)7-15-4-5-20-12(14)17/h2-3,6,15,18H,4-5,7H2,1H3,(H2,13,16)(H2,14,17).
What are the key properties of 2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxyphenyl]methylamino]ethyl carbamate?
2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxyphenyl]methylamino]ethyl carbamate has a molecular weight of 282.30 g/mol, XLogP of -0.03, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxyphenyl]methylamino]ethyl carbamate is sourced from PubChem (CID 106789955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).