[2-[[[3-(aminomethyl)phenyl]methylamino]oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate

C22H28N2O7 — CID 122597609

IUPAC[2-[[[3-(aminomethyl)phenyl]methylamino]oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
SMILESC=CC(=O)OCC(CONCc1cccc(CN)c1)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C22H28N2O7/c1-4-19(25)28-13-22(14-29-20(26)5-2,15-30-21(27)6-3)16-31-24-12-18-9-7-8-17(10-18)11-23/h4-10,24H,1-3,11-16,23H2
InChIKeyPXRZOHJREWHDGQ-UHFFFAOYSA-N
MW432.47 g/mol
LogP1.34
Rot. Bonds15

About [2-[[[3-(aminomethyl)phenyl]methylamino]oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate

[2-[[[3-(aminomethyl)phenyl]methylamino]oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (PubChem CID 122597609) has the molecular formula C22H28N2O7 and a molecular weight of 432.47 g/mol. Its IUPAC name is [2-[[[3-(aminomethyl)phenyl]methylamino]oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[[[3-(aminomethyl)phenyl]methylamino]oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
PubChem CID122597609
Molecular FormulaC22H28N2O7
Molecular Weight432.47 g/mol
Exact Mass432.19
IUPAC Name[2-[[[3-(aminomethyl)phenyl]methylamino]oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
SMILESC=CC(=O)OCC(CONCc1cccc(CN)c1)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C22H28N2O7/c1-4-19(25)28-13-22(14-29-20(26)5-2,15-30-21(27)6-3)16-31-24-12-18-9-7-8-17(10-18)11-23/h4-10,24H,1-3,11-16,23H2
InChIKeyPXRZOHJREWHDGQ-UHFFFAOYSA-N
XLogP1.34
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[[[3-(aminomethyl)phenyl]methylamino]oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-prop-2-enoyloxy-2-[[3-[[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]methyl]phenyl]methylcarbamoyloxymethyl]-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 134452923
[2-[[3-(aminomethyl)phenyl]methylamino]oxy-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 122597612
4-[[3-[(2-prop-2-enoyloxyethoxyamino)methyl]phenyl]methylamino]oxybutyl prop-2-enoate
CID 122597611
ethane-1,2-diamine;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 131736476
6-[[3-[(6-prop-2-enoyloxyhexoxycarbonylamino)methyl]phenyl]methylcarbamoyloxy]hexyl prop-2-enoate
CID 54000261
[2,2-bis(prop-2-enoxymethyl)-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 155625651
3-[(2,2,2-trifluoroethoxyamino)methyl]benzamide
CID 82710794
[2-[[3-[(2-ethylhexoxycarbonylamino)methyl]phenyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 21124931
phenylmethanamine;prop-2-enoic acid;hydrochloride
CID 174938765
N-[4-(aminomethyl)phenyl]prop-2-enamide
CID 82503451
N-[[3-(aminomethyl)phenyl]methyl]but-3-en-1-amine
CID 145380896
3-amino-N-[[3-(aminomethyl)phenyl]methyl]propanamide;dihydrochloride
CID 138011978

Frequently Asked Questions

What is the IUPAC name of [2-[[[3-(aminomethyl)phenyl]methylamino]oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The IUPAC name of [2-[[[3-(aminomethyl)phenyl]methylamino]oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (CID 122597609) is [2-[[[3-(aminomethyl)phenyl]methylamino]oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.
What is the SMILES notation for [2-[[[3-(aminomethyl)phenyl]methylamino]oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The canonical SMILES for [2-[[[3-(aminomethyl)phenyl]methylamino]oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is C=CC(=O)OCC(CONCc1cccc(CN)c1)(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of [2-[[[3-(aminomethyl)phenyl]methylamino]oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The InChIKey is PXRZOHJREWHDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O7/c1-4-19(25)28-13-22(14-29-20(26)5-2,15-30-21(27)6-3)16-31-24-12-18-9-7-8-17(10-18)11-23/h4-10,24H,1-3,11-16,23H2.
What are the key properties of [2-[[[3-(aminomethyl)phenyl]methylamino]oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
[2-[[[3-(aminomethyl)phenyl]methylamino]oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate has a molecular weight of 432.47 g/mol, XLogP of 1.34, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[3-(aminomethyl)phenyl]methylamino]oxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is sourced from PubChem (CID 122597609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).