4,6-bis(azepan-1-yl)-N-[(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine

C23H33N7O — CID 5186546

IUPAC4,6-bis(azepan-1-yl)-N-[(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine
SMILESCOc1ccc(C=NNc2nc(N3CCCCCC3)nc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C23H33N7O/c1-31-20-12-10-19(11-13-20)18-24-28-21-25-22(29-14-6-2-3-7-15-29)27-23(26-21)30-16-8-4-5-9-17-30/h10-13,18H,2-9,14-17H2,1H3,(H,25,26,27,28)
InChIKeyPXAKJPMVIFVIER-UHFFFAOYSA-N
MW423.57 g/mol
LogP4.09
Rot. Bonds6

About 4,6-bis(azepan-1-yl)-N-[(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine

4,6-bis(azepan-1-yl)-N-[(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine (PubChem CID 5186546) has the molecular formula C23H33N7O and a molecular weight of 423.57 g/mol. Its IUPAC name is 4,6-bis(azepan-1-yl)-N-[(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4,6-bis(azepan-1-yl)-N-[(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine
PubChem CID5186546
Molecular FormulaC23H33N7O
Molecular Weight423.57 g/mol
Exact Mass423.27
IUPAC Name4,6-bis(azepan-1-yl)-N-[(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine
SMILESCOc1ccc(C=NNc2nc(N3CCCCCC3)nc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C23H33N7O/c1-31-20-12-10-19(11-13-20)18-24-28-21-25-22(29-14-6-2-3-7-15-29)27-23(26-21)30-16-8-4-5-9-17-30/h10-13,18H,2-9,14-17H2,1H3,(H,25,26,27,28)
InChIKeyPXAKJPMVIFVIER-UHFFFAOYSA-N
XLogP4.09
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.57
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4,6-bis(azepan-1-yl)-N-[(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine 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

N-[(4-chlorophenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 3938710
N-[[4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 5146690
N-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 3871762
N-[(E)-[4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 50870606
N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 94845097
2-[4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 4597499
N-[(3,5-dimethoxyphenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 2848777
N-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 50870787
2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 171978818
2-methoxy-4-[(Z)-[(4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
CID 156588206
4,6-di(piperidin-1-yl)-N-(pyridin-3-ylmethylideneamino)-1,3,5-triazin-2-amine
CID 3092737
4,6-dipyrrolidin-1-yl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine
CID 4003031

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(azepan-1-yl)-N-[(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine?
The IUPAC name of 4,6-bis(azepan-1-yl)-N-[(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine (CID 5186546) is 4,6-bis(azepan-1-yl)-N-[(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4,6-bis(azepan-1-yl)-N-[(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine?
The canonical SMILES for 4,6-bis(azepan-1-yl)-N-[(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine is COc1ccc(C=NNc2nc(N3CCCCCC3)nc(N3CCCCCC3)n2)cc1.
What is the InChIKey of 4,6-bis(azepan-1-yl)-N-[(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine?
The InChIKey is PXAKJPMVIFVIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O/c1-31-20-12-10-19(11-13-20)18-24-28-21-25-22(29-14-6-2-3-7-15-29)27-23(26-21)30-16-8-4-5-9-17-30/h10-13,18H,2-9,14-17H2,1H3,(H,25,26,27,28).
What are the key properties of 4,6-bis(azepan-1-yl)-N-[(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine?
4,6-bis(azepan-1-yl)-N-[(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine has a molecular weight of 423.57 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(azepan-1-yl)-N-[(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine is sourced from PubChem (CID 5186546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).