[[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[6-[[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]amino]-3-methyl-4-(morpholin-4-ylmethyl)-2-pyridinyl]methylidene]azanium

C36H41F3N5O2+ — CID 145043464

IUPAC[[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[6-[[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]amino]-3-methyl-4-(morpholin-4-ylmethyl)-2-pyridinyl]methylidene]azanium
SMILESCCOc1cc(F)c(CNc2ccccc2C(=[NH2+])c2nc(NC3=C/C=C\CC(C)/C=C\3F)cc(CN3CCOCC3)c2C)c(F)c1
InChIInChI=1S/C36H40F3N5O2/c1-4-46-26-19-29(37)28(30(38)20-26)21-41-32-11-8-6-10-27(32)35(40)36-24(3)25(22-44-13-15-45-16-14-44)18-34(43-36)42-33-12-7-5-9-23(2)17-31(33)39/h5-8,10-12,17-20,23,40-41H,4,9,13-16,21-22H2,1-3H3,(H,42,43)/p+1/b7-5-,31-17+,33-12+,40-35?
InChIKeyRZIKSMZGJZBQAE-KPNHXMPOSA-O
MW632.75 g/mol
LogP5.85
Rot. Bonds11

About [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[6-[[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]amino]-3-methyl-4-(morpholin-4-ylmethyl)-2-pyridinyl]methylidene]azanium

[[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[6-[[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]amino]-3-methyl-4-(morpholin-4-ylmethyl)-2-pyridinyl]methylidene]azanium (PubChem CID 145043464) has the molecular formula C36H41F3N5O2+ and a molecular weight of 632.75 g/mol. Its IUPAC name is [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[6-[[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]amino]-3-methyl-4-(morpholin-4-ylmethyl)-2-pyridinyl]methylidene]azanium.

Molecular Properties

Compound Name[[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[6-[[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]amino]-3-methyl-4-(morpholin-4-ylmethyl)-2-pyridinyl]methylidene]azanium
PubChem CID145043464
Molecular FormulaC36H41F3N5O2+
Molecular Weight632.75 g/mol
Exact Mass632.32
IUPAC Name[[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[6-[[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]amino]-3-methyl-4-(morpholin-4-ylmethyl)-2-pyridinyl]methylidene]azanium
SMILESCCOc1cc(F)c(CNc2ccccc2C(=[NH2+])c2nc(NC3=C/C=C\CC(C)/C=C\3F)cc(CN3CCOCC3)c2C)c(F)c1
InChIInChI=1S/C36H40F3N5O2/c1-4-46-26-19-29(37)28(30(38)20-26)21-41-32-11-8-6-10-27(32)35(40)36-24(3)25(22-44-13-15-45-16-14-44)18-34(43-36)42-33-12-7-5-9-23(2)17-31(33)39/h5-8,10-12,17-20,23,40-41H,4,9,13-16,21-22H2,1-3H3,(H,42,43)/p+1/b7-5-,31-17+,33-12+,40-35?
InChIKeyRZIKSMZGJZBQAE-KPNHXMPOSA-O
XLogP5.85
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.75
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[6-[[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]amino]-3-methyl-4-(morpholin-4-ylmethyl)-2-pyridinyl]methylidene]azanium with MolForge

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Launch Full Analysis

Related Compounds

6-[(Benzyloxy)methyl]-5-(4-{[(4-methoxyphenyl)methyl]amino}phenyl)pyrimidine-2,4-diamine
CID 11453509
6-{[3-({[2-(3-Fluorophenyl)ethyl]amino}methyl)phenoxy]methyl}-4-Methylpyridin-2-Amine
CID 71627413
7-methoxy-N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]quinolin-2-amine
CID 24805874
N-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]quinolin-2-amine
CID 24805876
N-[4-Methyl-2-(4-methyl-piperazin-1-yl)-quinolin-6-yl]-2-(4-trifluoromethyl-phenoxy)-acetamide
CID 10389430
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-(4-morpholin-4-ylphenyl)pyrimidin-4-amine
CID 11502665
6-(3,4-difluorophenyl)-4-(4-methoxybenzyl)-2-(2-morpholinoethylamino)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45272848
6-(4-fluorophenyl)-4-(4-methoxybenzyl)-2-(2-morpholinoethylamino)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45273795
7-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]quinolin-2-amine
CID 24806073
N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 44393363
N-(4-Methyl-2-morpholin-4-yl-quinolin-6-yl)-2-(4-trifluoromethyl-phenoxy)-acetamide
CID 44393379
3-N-[2-[4-(piperidin-1-ylmethyl)phenoxy]ethyl]quinoxaline-2,3-diamine
CID 57392412

Frequently Asked Questions

What is the IUPAC name of [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[6-[[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]amino]-3-methyl-4-(morpholin-4-ylmethyl)-2-pyridinyl]methylidene]azanium?
The IUPAC name of [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[6-[[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]amino]-3-methyl-4-(morpholin-4-ylmethyl)-2-pyridinyl]methylidene]azanium (CID 145043464) is [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[6-[[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]amino]-3-methyl-4-(morpholin-4-ylmethyl)-2-pyridinyl]methylidene]azanium.
What is the SMILES notation for [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[6-[[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]amino]-3-methyl-4-(morpholin-4-ylmethyl)-2-pyridinyl]methylidene]azanium?
The canonical SMILES for [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[6-[[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]amino]-3-methyl-4-(morpholin-4-ylmethyl)-2-pyridinyl]methylidene]azanium is CCOc1cc(F)c(CNc2ccccc2C(=[NH2+])c2nc(NC3=C/C=C\CC(C)/C=C\3F)cc(CN3CCOCC3)c2C)c(F)c1.
What is the InChIKey of [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[6-[[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]amino]-3-methyl-4-(morpholin-4-ylmethyl)-2-pyridinyl]methylidene]azanium?
The InChIKey is RZIKSMZGJZBQAE-KPNHXMPOSA-O. The full InChI is InChI=1S/C36H40F3N5O2/c1-4-46-26-19-29(37)28(30(38)20-26)21-41-32-11-8-6-10-27(32)35(40)36-24(3)25(22-44-13-15-45-16-14-44)18-34(43-36)42-33-12-7-5-9-23(2)17-31(33)39/h5-8,10-12,17-20,23,40-41H,4,9,13-16,21-22H2,1-3H3,(H,42,43)/p+1/b7-5-,31-17+,33-12+,40-35?.
What are the key properties of [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[6-[[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]amino]-3-methyl-4-(morpholin-4-ylmethyl)-2-pyridinyl]methylidene]azanium?
[[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[6-[[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]amino]-3-methyl-4-(morpholin-4-ylmethyl)-2-pyridinyl]methylidene]azanium has a molecular weight of 632.75 g/mol, XLogP of 5.85, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[6-[[(1E,3E,7E)-8-fluoro-6-methylcycloocta-1,3,7-trien-1-yl]amino]-3-methyl-4-(morpholin-4-ylmethyl)-2-pyridinyl]methylidene]azanium is sourced from PubChem (CID 145043464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).