4-(methylideneamino)-3-[[3-methyl-4-(4-methylpiperazin-1-yl)anilino]methyliminomethyl]hex-3-en-2-one

C21H31N5O — CID 123812796

IUPAC4-(methylideneamino)-3-[[3-methyl-4-(4-methylpiperazin-1-yl)anilino]methyliminomethyl]hex-3-en-2-one
SMILESC=NC(CC)=C(C=NCNc1ccc(N2CCN(C)CC2)c(C)c1)C(C)=O
InChIInChI=1S/C21H31N5O/c1-6-20(22-4)19(17(3)27)14-23-15-24-18-7-8-21(16(2)13-18)26-11-9-25(5)10-12-26/h7-8,13-14,24H,4,6,9-12,15H2,1-3,5H3
InChIKeyKSBQBIDPFOEOAS-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.14
Rot. Bonds8

About 4-(methylideneamino)-3-[[3-methyl-4-(4-methylpiperazin-1-yl)anilino]methyliminomethyl]hex-3-en-2-one

4-(methylideneamino)-3-[[3-methyl-4-(4-methylpiperazin-1-yl)anilino]methyliminomethyl]hex-3-en-2-one (PubChem CID 123812796) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 4-(methylideneamino)-3-[[3-methyl-4-(4-methylpiperazin-1-yl)anilino]methyliminomethyl]hex-3-en-2-one.

Molecular Properties

Compound Name4-(methylideneamino)-3-[[3-methyl-4-(4-methylpiperazin-1-yl)anilino]methyliminomethyl]hex-3-en-2-one
PubChem CID123812796
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name4-(methylideneamino)-3-[[3-methyl-4-(4-methylpiperazin-1-yl)anilino]methyliminomethyl]hex-3-en-2-one
SMILESC=NC(CC)=C(C=NCNc1ccc(N2CCN(C)CC2)c(C)c1)C(C)=O
InChIInChI=1S/C21H31N5O/c1-6-20(22-4)19(17(3)27)14-23-15-24-18-7-8-21(16(2)13-18)26-11-9-25(5)10-12-26/h7-8,13-14,24H,4,6,9-12,15H2,1-3,5H3
InChIKeyKSBQBIDPFOEOAS-UHFFFAOYSA-N
XLogP3.14
TPSA60.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid
CID 62121474
3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76936194
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(2-methylphenyl)sulfanylacetamide
CID 39726957
trans-(1S,2S)-2-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide
CID 25344418
2-(4-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 51273382
2-(4-bromophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 38172833
2-(4-acetylphenoxy)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 51273423
2-(2-chlorophenyl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 24535268
[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamic acid
CID 141195641
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 2996154
5-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazole-3-carboxamide
CID 39727257
5-chloro-1-(4-fluorophenyl)-3-methyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrazole-4-carboxamide
CID 134016397

Frequently Asked Questions

What is the IUPAC name of 4-(methylideneamino)-3-[[3-methyl-4-(4-methylpiperazin-1-yl)anilino]methyliminomethyl]hex-3-en-2-one?
The IUPAC name of 4-(methylideneamino)-3-[[3-methyl-4-(4-methylpiperazin-1-yl)anilino]methyliminomethyl]hex-3-en-2-one (CID 123812796) is 4-(methylideneamino)-3-[[3-methyl-4-(4-methylpiperazin-1-yl)anilino]methyliminomethyl]hex-3-en-2-one.
What is the SMILES notation for 4-(methylideneamino)-3-[[3-methyl-4-(4-methylpiperazin-1-yl)anilino]methyliminomethyl]hex-3-en-2-one?
The canonical SMILES for 4-(methylideneamino)-3-[[3-methyl-4-(4-methylpiperazin-1-yl)anilino]methyliminomethyl]hex-3-en-2-one is C=NC(CC)=C(C=NCNc1ccc(N2CCN(C)CC2)c(C)c1)C(C)=O.
What is the InChIKey of 4-(methylideneamino)-3-[[3-methyl-4-(4-methylpiperazin-1-yl)anilino]methyliminomethyl]hex-3-en-2-one?
The InChIKey is KSBQBIDPFOEOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-6-20(22-4)19(17(3)27)14-23-15-24-18-7-8-21(16(2)13-18)26-11-9-25(5)10-12-26/h7-8,13-14,24H,4,6,9-12,15H2,1-3,5H3.
What are the key properties of 4-(methylideneamino)-3-[[3-methyl-4-(4-methylpiperazin-1-yl)anilino]methyliminomethyl]hex-3-en-2-one?
4-(methylideneamino)-3-[[3-methyl-4-(4-methylpiperazin-1-yl)anilino]methyliminomethyl]hex-3-en-2-one has a molecular weight of 369.51 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylideneamino)-3-[[3-methyl-4-(4-methylpiperazin-1-yl)anilino]methyliminomethyl]hex-3-en-2-one is sourced from PubChem (CID 123812796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).