4-[4-[N-[(Z)-2-(dimethylamino)-2-(methylideneamino)ethenyl]-C-methylcarbonimidoyl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline

C22H32N8O — CID 170258387

IUPAC4-[4-[N-[(Z)-2-(dimethylamino)-2-(methylideneamino)ethenyl]-C-methylcarbonimidoyl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline
SMILESC=N/C(=C\N=C(/C)N1CCN(c2cc(OC)c(N)cc2-c2cnn(C)c2)CC1)N(C)C
InChIInChI=1S/C22H32N8O/c1-16(25-14-22(24-2)27(3)4)29-7-9-30(10-8-29)20-12-21(31-6)19(23)11-18(20)17-13-26-28(5)15-17/h11-15H,2,7-10,23H2,1,3-6H3/b22-14+,25-16+
InChIKeyQIDHAHPSBGPIPE-IEWXFJLUSA-N
MW424.55 g/mol
LogP2.28
Rot. Bonds6

About 4-[4-[N-[(Z)-2-(dimethylamino)-2-(methylideneamino)ethenyl]-C-methylcarbonimidoyl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline

4-[4-[N-[(Z)-2-(dimethylamino)-2-(methylideneamino)ethenyl]-C-methylcarbonimidoyl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline (PubChem CID 170258387) has the molecular formula C22H32N8O and a molecular weight of 424.55 g/mol. Its IUPAC name is 4-[4-[N-[(Z)-2-(dimethylamino)-2-(methylideneamino)ethenyl]-C-methylcarbonimidoyl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline.

Molecular Properties

Compound Name4-[4-[N-[(Z)-2-(dimethylamino)-2-(methylideneamino)ethenyl]-C-methylcarbonimidoyl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline
PubChem CID170258387
Molecular FormulaC22H32N8O
Molecular Weight424.55 g/mol
Exact Mass424.27
IUPAC Name4-[4-[N-[(Z)-2-(dimethylamino)-2-(methylideneamino)ethenyl]-C-methylcarbonimidoyl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline
SMILESC=N/C(=C\N=C(/C)N1CCN(c2cc(OC)c(N)cc2-c2cnn(C)c2)CC1)N(C)C
InChIInChI=1S/C22H32N8O/c1-16(25-14-22(24-2)27(3)4)29-7-9-30(10-8-29)20-12-21(31-6)19(23)11-18(20)17-13-26-28(5)15-17/h11-15H,2,7-10,23H2,1,3-6H3/b22-14+,25-16+
InChIKeyQIDHAHPSBGPIPE-IEWXFJLUSA-N
XLogP2.28
TPSA87.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-[4-(1-methylcyclopropyl)piperazin-1-yl]-5-(1-methylpyrazol-4-yl)aniline
CID 168838627
2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylpiperazin-1-yl)aniline
CID 168838432
2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-pyridin-4-ylpiperazin-1-yl)aniline
CID 166710949
2-methoxy-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)aniline
CID 168838663
2-methoxy-5-(1-methylpyrazol-4-yl)-4-(2-piperazin-1-yl-7-azaspiro[3.5]nonan-7-yl)aniline
CID 166095449
tert-butyl 4-[4-amino-5-methyl-2-(1-methylpyrazol-4-yl)phenyl]piperazine-1-carboxylate
CID 165124623
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-(1-methylpyrazol-4-yl)benzene-1,4-diamine
CID 166711063
4-[[4-[(1E)-1-(ethylamino)buta-1,3-dienyl]piperazin-1-yl]methyl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline
CID 167231453
3-[4-[4-[[1-[4-amino-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
CID 166095479
1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]-N,N-dimethylpiperidin-4-amine
CID 156744525
2-methoxy-4-(1-methylpyrazol-4-yl)-5-nitroaniline
CID 121280739
4-methoxy-3-(1-methylpyrazol-4-yl)benzaldehyde
CID 82039718

Frequently Asked Questions

What is the IUPAC name of 4-[4-[N-[(Z)-2-(dimethylamino)-2-(methylideneamino)ethenyl]-C-methylcarbonimidoyl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline?
The IUPAC name of 4-[4-[N-[(Z)-2-(dimethylamino)-2-(methylideneamino)ethenyl]-C-methylcarbonimidoyl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline (CID 170258387) is 4-[4-[N-[(Z)-2-(dimethylamino)-2-(methylideneamino)ethenyl]-C-methylcarbonimidoyl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline.
What is the SMILES notation for 4-[4-[N-[(Z)-2-(dimethylamino)-2-(methylideneamino)ethenyl]-C-methylcarbonimidoyl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline?
The canonical SMILES for 4-[4-[N-[(Z)-2-(dimethylamino)-2-(methylideneamino)ethenyl]-C-methylcarbonimidoyl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline is C=N/C(=C\N=C(/C)N1CCN(c2cc(OC)c(N)cc2-c2cnn(C)c2)CC1)N(C)C.
What is the InChIKey of 4-[4-[N-[(Z)-2-(dimethylamino)-2-(methylideneamino)ethenyl]-C-methylcarbonimidoyl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline?
The InChIKey is QIDHAHPSBGPIPE-IEWXFJLUSA-N. The full InChI is InChI=1S/C22H32N8O/c1-16(25-14-22(24-2)27(3)4)29-7-9-30(10-8-29)20-12-21(31-6)19(23)11-18(20)17-13-26-28(5)15-17/h11-15H,2,7-10,23H2,1,3-6H3/b22-14+,25-16+.
What are the key properties of 4-[4-[N-[(Z)-2-(dimethylamino)-2-(methylideneamino)ethenyl]-C-methylcarbonimidoyl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline?
4-[4-[N-[(Z)-2-(dimethylamino)-2-(methylideneamino)ethenyl]-C-methylcarbonimidoyl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline has a molecular weight of 424.55 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[N-[(Z)-2-(dimethylamino)-2-(methylideneamino)ethenyl]-C-methylcarbonimidoyl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)aniline is sourced from PubChem (CID 170258387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).