[N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-N'-methylcarbamimidoyl]-methyl-methylideneazanium

C18H30N5O+ — CID 123281053

IUPAC[N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-N'-methylcarbamimidoyl]-methyl-methylideneazanium
SMILESC=[N+](C)/C(=N\C)Nc1ccc(N2CCC(N(C)C)CC2)cc1OC
InChIInChI=1S/C18H30N5O/c1-19-18(22(4)5)20-16-8-7-15(13-17(16)24-6)23-11-9-14(10-12-23)21(2)3/h7-8,13-14H,4,9-12H2,1-3,5-6H3,(H,19,20)/q+1
InChIKeyHCPXIJZDCCTRGB-UHFFFAOYSA-N
MW332.47 g/mol
LogP1.97
Rot. Bonds4

About [N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-N'-methylcarbamimidoyl]-methyl-methylideneazanium

[N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-N'-methylcarbamimidoyl]-methyl-methylideneazanium (PubChem CID 123281053) has the molecular formula C18H30N5O+ and a molecular weight of 332.47 g/mol. Its IUPAC name is [N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-N'-methylcarbamimidoyl]-methyl-methylideneazanium.

Molecular Properties

Compound Name[N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-N'-methylcarbamimidoyl]-methyl-methylideneazanium
PubChem CID123281053
Molecular FormulaC18H30N5O+
Molecular Weight332.47 g/mol
Exact Mass332.24
IUPAC Name[N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-N'-methylcarbamimidoyl]-methyl-methylideneazanium
SMILESC=[N+](C)/C(=N\C)Nc1ccc(N2CCC(N(C)C)CC2)cc1OC
InChIInChI=1S/C18H30N5O/c1-19-18(22(4)5)20-16-8-7-15(13-17(16)24-6)23-11-9-14(10-12-23)21(2)3/h7-8,13-14H,4,9-12H2,1-3,5-6H3,(H,19,20)/q+1
InChIKeyHCPXIJZDCCTRGB-UHFFFAOYSA-N
XLogP1.97
TPSA43.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-3-methoxyphenyl)-N,N-dimethylpiperidin-4-amine
CID 57416153
1-(4-amino-3-methoxyphenyl)-N,N-dimethylpiperidin-4-amine;prop-1-ene
CID 145237121
1-(4-methoxy-3-nitrosophenyl)-N,N-dimethylpiperidin-4-amine
CID 167154013
(3S)-1-(4-amino-3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 89285568
1-(4-amino-3-methoxyphenyl)-N,N-dimethylpiperidin-4-amine;1-(3-methoxy-4-nitrophenyl)-N,N-dimethylpiperidin-4-amine
CID 161181204
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylcyclohexa-1,5-dien-3-yn-1-yl)pyrimidine-2,4-diamine
CID 134345831
2-methoxy-N-(2-methoxy-4-pyrrolidin-1-ylphenyl)acetamide
CID 168512322
2-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide
CID 87055760
2-[[2-methoxy-4-(4-methylpiperidin-1-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169340815
[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]thiourea
CID 169356268
2-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N-hydroxy-2-oxoacetamide
CID 87055588
N-[3-[[4-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 175129349

Frequently Asked Questions

What is the IUPAC name of [N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-N'-methylcarbamimidoyl]-methyl-methylideneazanium?
The IUPAC name of [N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-N'-methylcarbamimidoyl]-methyl-methylideneazanium (CID 123281053) is [N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-N'-methylcarbamimidoyl]-methyl-methylideneazanium.
What is the SMILES notation for [N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-N'-methylcarbamimidoyl]-methyl-methylideneazanium?
The canonical SMILES for [N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-N'-methylcarbamimidoyl]-methyl-methylideneazanium is C=[N+](C)/C(=N\C)Nc1ccc(N2CCC(N(C)C)CC2)cc1OC.
What is the InChIKey of [N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-N'-methylcarbamimidoyl]-methyl-methylideneazanium?
The InChIKey is HCPXIJZDCCTRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N5O/c1-19-18(22(4)5)20-16-8-7-15(13-17(16)24-6)23-11-9-14(10-12-23)21(2)3/h7-8,13-14H,4,9-12H2,1-3,5-6H3,(H,19,20)/q+1.
What are the key properties of [N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-N'-methylcarbamimidoyl]-methyl-methylideneazanium?
[N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-N'-methylcarbamimidoyl]-methyl-methylideneazanium has a molecular weight of 332.47 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-N'-methylcarbamimidoyl]-methyl-methylideneazanium is sourced from PubChem (CID 123281053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).