N-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine

C28H34ClN7O2 — CID 50870787

IUPACN-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
SMILESCOc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C28H34ClN7O2/c1-37-24-13-10-22(18-25(24)38-20-21-8-11-23(29)12-9-21)19-30-34-26-31-27(35-14-4-2-5-15-35)33-28(32-26)36-16-6-3-7-17-36/h8-13,18-19H,2-7,14-17,20H2,1H3,(H,31,32,33,34)/b30-19+
InChIKeySIGZGJHFNWHCJI-NDZAJKAJSA-N
MW536.08 g/mol
LogP5.54
Rot. Bonds9

About N-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine

N-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 50870787) has the molecular formula C28H34ClN7O2 and a molecular weight of 536.08 g/mol. Its IUPAC name is N-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
PubChem CID50870787
Molecular FormulaC28H34ClN7O2
Molecular Weight536.08 g/mol
Exact Mass535.25
IUPAC NameN-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
SMILESCOc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C28H34ClN7O2/c1-37-24-13-10-22(18-25(24)38-20-21-8-11-23(29)12-9-21)19-30-34-26-31-27(35-14-4-2-5-15-35)33-28(32-26)36-16-6-3-7-17-36/h8-13,18-19H,2-7,14-17,20H2,1H3,(H,31,32,33,34)/b30-19+
InChIKeySIGZGJHFNWHCJI-NDZAJKAJSA-N
XLogP5.54
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.08
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-N-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 50870632
N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 94845090
N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 94845121
ethyl 2-[5-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 126208499
2-[4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 4597499
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 3801168
N-[(4-chlorophenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 3938710
4,6-bis(azepan-1-yl)-N-[(4-methoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine
CID 5186546
2-N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3117575
N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 5334005
N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 98078338
N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 50870786

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of N-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine (CID 50870787) is N-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for N-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine is COc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1OCc1ccc(Cl)cc1.
What is the InChIKey of N-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is SIGZGJHFNWHCJI-NDZAJKAJSA-N. The full InChI is InChI=1S/C28H34ClN7O2/c1-37-24-13-10-22(18-25(24)38-20-21-8-11-23(29)12-9-21)19-30-34-26-31-27(35-14-4-2-5-15-35)33-28(32-26)36-16-6-3-7-17-36/h8-13,18-19H,2-7,14-17,20H2,1H3,(H,31,32,33,34)/b30-19+.
What are the key properties of N-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine?
N-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 536.08 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 50870787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).