1-[2-(methylamino)-4-[3-[3-methyl-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]phenoxy]phenyl]ethylideneazanium

C29H35N4O2+ — CID 171537401

IUPAC1-[2-(methylamino)-4-[3-[3-methyl-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]phenoxy]phenyl]ethylideneazanium
SMILESCNc1cc(Oc2cccc(-c3ccc(C(=O)NC4CCN(C)CC4)c(C)c3)c2)ccc1C(C)=[NH2+]
InChIInChI=1S/C29H34N4O2/c1-19-16-22(8-10-26(19)29(34)32-23-12-14-33(4)15-13-23)21-6-5-7-24(17-21)35-25-9-11-27(20(2)30)28(18-25)31-3/h5-11,16-18,23,30-31H,12-15H2,1-4H3,(H,32,34)/p+1
InChIKeyTZIDTXQPOVTEJG-UHFFFAOYSA-O
MW471.63 g/mol
LogP3.89
Rot. Bonds7

About 1-[2-(methylamino)-4-[3-[3-methyl-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]phenoxy]phenyl]ethylideneazanium

1-[2-(methylamino)-4-[3-[3-methyl-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]phenoxy]phenyl]ethylideneazanium (PubChem CID 171537401) has the molecular formula C29H35N4O2+ and a molecular weight of 471.63 g/mol. Its IUPAC name is 1-[2-(methylamino)-4-[3-[3-methyl-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]phenoxy]phenyl]ethylideneazanium.

Molecular Properties

Compound Name1-[2-(methylamino)-4-[3-[3-methyl-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]phenoxy]phenyl]ethylideneazanium
PubChem CID171537401
Molecular FormulaC29H35N4O2+
Molecular Weight471.63 g/mol
Exact Mass471.28
IUPAC Name1-[2-(methylamino)-4-[3-[3-methyl-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]phenoxy]phenyl]ethylideneazanium
SMILESCNc1cc(Oc2cccc(-c3ccc(C(=O)NC4CCN(C)CC4)c(C)c3)c2)ccc1C(C)=[NH2+]
InChIInChI=1S/C29H34N4O2/c1-19-16-22(8-10-26(19)29(34)32-23-12-14-33(4)15-13-23)21-6-5-7-24(17-21)35-25-9-11-27(20(2)30)28(18-25)31-3/h5-11,16-18,23,30-31H,12-15H2,1-4H3,(H,32,34)/p+1
InChIKeyTZIDTXQPOVTEJG-UHFFFAOYSA-O
XLogP3.89
TPSA79.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(azetidin-3-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide
CID 171537575
N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide
CID 171537403
ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylpiperidin-4-yl)benzamide;hydrofluoride
CID 171537404
N-(azetidin-3-yl)-4-[3-(1,3-dimethylindazol-6-yl)oxyphenyl]-2-methylbenzamide
CID 171537623
4-[3-(1,3-dimethylindazol-6-yl)oxyphenyl]-N-(1-ethenylidenepiperidin-1-ium-4-yl)-2-methylbenzamide
CID 171537599
2-(3,4-dimethylbenzoyl)-N-(1-methylpiperidin-4-yl)benzamide
CID 86919755
ethane;4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-2-methyl-N-(1-methylazetidin-3-yl)benzamide
CID 171537501
5-bromo-2-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 65306983
2-[(4-methoxybenzoyl)amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 78809748
2-(methylamino)-N-(1-methylpyrrolidin-3-yl)benzamide
CID 54949890
N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-8-(methylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 66693927
3-(methanesulfonamido)-4-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 53281831

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylamino)-4-[3-[3-methyl-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]phenoxy]phenyl]ethylideneazanium?
The IUPAC name of 1-[2-(methylamino)-4-[3-[3-methyl-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]phenoxy]phenyl]ethylideneazanium (CID 171537401) is 1-[2-(methylamino)-4-[3-[3-methyl-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]phenoxy]phenyl]ethylideneazanium.
What is the SMILES notation for 1-[2-(methylamino)-4-[3-[3-methyl-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]phenoxy]phenyl]ethylideneazanium?
The canonical SMILES for 1-[2-(methylamino)-4-[3-[3-methyl-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]phenoxy]phenyl]ethylideneazanium is CNc1cc(Oc2cccc(-c3ccc(C(=O)NC4CCN(C)CC4)c(C)c3)c2)ccc1C(C)=[NH2+].
What is the InChIKey of 1-[2-(methylamino)-4-[3-[3-methyl-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]phenoxy]phenyl]ethylideneazanium?
The InChIKey is TZIDTXQPOVTEJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H34N4O2/c1-19-16-22(8-10-26(19)29(34)32-23-12-14-33(4)15-13-23)21-6-5-7-24(17-21)35-25-9-11-27(20(2)30)28(18-25)31-3/h5-11,16-18,23,30-31H,12-15H2,1-4H3,(H,32,34)/p+1.
What are the key properties of 1-[2-(methylamino)-4-[3-[3-methyl-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]phenoxy]phenyl]ethylideneazanium?
1-[2-(methylamino)-4-[3-[3-methyl-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]phenoxy]phenyl]ethylideneazanium has a molecular weight of 471.63 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylamino)-4-[3-[3-methyl-4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]phenoxy]phenyl]ethylideneazanium is sourced from PubChem (CID 171537401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).