4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine

C21H28N6O — CID 123193633

IUPAC4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILES[H]/N=C(\N1CCN(C)CC1)n1cc(OC2CCC(N)c3ccccc32)cc/c1=N\[H]
InChIInChI=1S/C21H28N6O/c1-25-10-12-26(13-11-25)21(24)27-14-15(6-9-20(27)23)28-19-8-7-18(22)16-4-2-3-5-17(16)19/h2-6,9,14,18-19,23-24H,7-8,10-13,22H2,1H3/b23-20+,24-21+
InChIKeyLSZGLYWVIVOBDJ-GKXZNNNVSA-N
MW380.50 g/mol
LogP1.91
Rot. Bonds2

About 4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine

4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 123193633) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID123193633
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILES[H]/N=C(\N1CCN(C)CC1)n1cc(OC2CCC(N)c3ccccc32)cc/c1=N\[H]
InChIInChI=1S/C21H28N6O/c1-25-10-12-26(13-11-25)21(24)27-14-15(6-9-20(27)23)28-19-8-7-18(22)16-4-2-3-5-17(16)19/h2-6,9,14,18-19,23-24H,7-8,10-13,22H2,1H3/b23-20+,24-21+
InChIKeyLSZGLYWVIVOBDJ-GKXZNNNVSA-N
XLogP1.91
TPSA94.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine 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 4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of 4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 123193633) is 4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for 4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for 4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine is [H]/N=C(\N1CCN(C)CC1)n1cc(OC2CCC(N)c3ccccc32)cc/c1=N\[H].
What is the InChIKey of 4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is LSZGLYWVIVOBDJ-GKXZNNNVSA-N. The full InChI is InChI=1S/C21H28N6O/c1-25-10-12-26(13-11-25)21(24)27-14-15(6-9-20(27)23)28-19-8-7-18(22)16-4-2-3-5-17(16)19/h2-6,9,14,18-19,23-24H,7-8,10-13,22H2,1H3/b23-20+,24-21+.
What are the key properties of 4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 380.50 g/mol, XLogP of 1.91, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-imino-1-(4-methylpiperazine-1-carboximidoyl)-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 123193633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).