[2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl propanimidate;3,4-dihydro-2H-naphthalen-1-imine

C23H32N6O2 — CID 142358728

IUPAC[2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl propanimidate;3,4-dihydro-2H-naphthalen-1-imine
SMILES[H]/N=C(\CC)OCc1c(C)cccc1N(N)C(=O)N(C)N.[H]/N=C1\CCCc2ccccc21
InChIInChI=1S/C13H21N5O2.C10H11N/c1-4-12(14)20-8-10-9(2)6-5-7-11(10)18(16)13(19)17(3)15;11-10-7-3-5-8-4-1-2-6-9(8)10/h5-7,14H,4,8,15-16H2,1-3H3;1-2,4,6,11H,3,5,7H2/b14-12+;11-10+
InChIKeyFRICCESPUQEVBD-CZORTCMBSA-N
MW424.55 g/mol
LogP3.90
Rot. Bonds4

About [2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl propanimidate;3,4-dihydro-2H-naphthalen-1-imine

[2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl propanimidate;3,4-dihydro-2H-naphthalen-1-imine (PubChem CID 142358728) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is [2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl propanimidate;3,4-dihydro-2H-naphthalen-1-imine.

Molecular Properties

Compound Name[2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl propanimidate;3,4-dihydro-2H-naphthalen-1-imine
PubChem CID142358728
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name[2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl propanimidate;3,4-dihydro-2H-naphthalen-1-imine
SMILES[H]/N=C(\CC)OCc1c(C)cccc1N(N)C(=O)N(C)N.[H]/N=C1\CCCc2ccccc21
InChIInChI=1S/C13H21N5O2.C10H11N/c1-4-12(14)20-8-10-9(2)6-5-7-11(10)18(16)13(19)17(3)15;11-10-7-3-5-8-4-1-2-6-9(8)10/h5-7,14H,4,8,15-16H2,1-3H3;1-2,4,6,11H,3,5,7H2/b14-12+;11-10+
InChIKeyFRICCESPUQEVBD-CZORTCMBSA-N
XLogP3.90
TPSA132.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl propanimidate;3,4-dihydro-2H-naphthalen-1-imine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl propanimidate;3,4-dihydro-2H-naphthalen-1-imine?
The IUPAC name of [2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl propanimidate;3,4-dihydro-2H-naphthalen-1-imine (CID 142358728) is [2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl propanimidate;3,4-dihydro-2H-naphthalen-1-imine.
What is the SMILES notation for [2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl propanimidate;3,4-dihydro-2H-naphthalen-1-imine?
The canonical SMILES for [2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl propanimidate;3,4-dihydro-2H-naphthalen-1-imine is [H]/N=C(\CC)OCc1c(C)cccc1N(N)C(=O)N(C)N.[H]/N=C1\CCCc2ccccc21.
What is the InChIKey of [2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl propanimidate;3,4-dihydro-2H-naphthalen-1-imine?
The InChIKey is FRICCESPUQEVBD-CZORTCMBSA-N. The full InChI is InChI=1S/C13H21N5O2.C10H11N/c1-4-12(14)20-8-10-9(2)6-5-7-11(10)18(16)13(19)17(3)15;11-10-7-3-5-8-4-1-2-6-9(8)10/h5-7,14H,4,8,15-16H2,1-3H3;1-2,4,6,11H,3,5,7H2/b14-12+;11-10+.
What are the key properties of [2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl propanimidate;3,4-dihydro-2H-naphthalen-1-imine?
[2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl propanimidate;3,4-dihydro-2H-naphthalen-1-imine has a molecular weight of 424.55 g/mol, XLogP of 3.90, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[amino-[amino(methyl)carbamoyl]amino]-6-methylphenyl]methyl propanimidate;3,4-dihydro-2H-naphthalen-1-imine is sourced from PubChem (CID 142358728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).