4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;methanamine

C25H36N4O2 — CID 145400664

IUPAC4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;methanamine
SMILESCCC(Cc1ccc(C=O)cc1)(C(=O)c1ccc(N2CCNCC2)cc1)N(C)C.CN
InChIInChI=1S/C24H31N3O2.CH5N/c1-4-24(26(2)3,17-19-5-7-20(18-28)8-6-19)23(29)21-9-11-22(12-10-21)27-15-13-25-14-16-27;1-2/h5-12,18,25H,4,13-17H2,1-3H3;2H2,1H3
InChIKeyLTRJEUUDLANWSS-UHFFFAOYSA-N
MW424.59 g/mol
LogP2.62
Rot. Bonds8

About 4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;methanamine

4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;methanamine (PubChem CID 145400664) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;methanamine.

Molecular Properties

Compound Name4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;methanamine
PubChem CID145400664
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;methanamine
SMILESCCC(Cc1ccc(C=O)cc1)(C(=O)c1ccc(N2CCNCC2)cc1)N(C)C.CN
InChIInChI=1S/C24H31N3O2.CH5N/c1-4-24(26(2)3,17-19-5-7-20(18-28)8-6-19)23(29)21-9-11-22(12-10-21)27-15-13-25-14-16-27;1-2/h5-12,18,25H,4,13-17H2,1-3H3;2H2,1H3
InChIKeyLTRJEUUDLANWSS-UHFFFAOYSA-N
XLogP2.62
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one;4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;4-methylpiperazine-1-carbaldehyde
CID 145400654
2-(dimethylamino)-2-[[4-[4-(dimethylamino)benzoyl]phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one
CID 153307367
methyl 4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzenesulfonate
CID 153307368
tert-butyl 2-[4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]phenyl]propanoate
CID 153307363
2-[dodecyl(methyl)amino]-2-[[4-(2-oxo-2-piperazin-1-ylethyl)phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one
CID 129174671
2-benzyl-2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)phenyl]butan-1-one
CID 155346752
3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanal
CID 138623146
2-(dimethylamino)-1-(4-ethenylphenyl)-2-[(4-methylphenyl)methyl]butan-1-one;morpholine
CID 175174023
2-(dimethylamino)-2-[[4-[4-[4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzoyl]piperazine-1-carbonyl]phenyl]methyl]-1-(4-piperazin-1-ylphenyl)butan-1-one;methane;4-prop-2-enoyloxybutyl 3-[4-[4-[2-(dimethylamino)-2-[[4-[4-[4-[2-(dimethylamino)-2-[4-[4-[3-oxo-3-(4-prop-2-enoyloxybutoxy)propyl]piperazin-1-yl]benzoyl]butyl]benzoyl]piperazine-1-carbonyl]phenyl]methyl]butanoyl]phenyl]piperazin-1-yl]propanoate;4-prop-2-enoyloxybutyl prop-2-enoate
CID 158913518
2-benzyl-2-methoxy-1-(4-piperazin-1-ylphenyl)butan-1-one
CID 142633495
1-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-4-[3-[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]-2,2-bis[[4-[4-[2-(dimethylamino)-2-(4-morpholin-4-ylbenzoyl)butyl]phenyl]-2-hydroxy-3,4-dioxobutoxy]methyl]propoxy]-3-hydroxybutane-1,2-dione
CID 129174730
2-(dimethylamino)-2-[(4-methylphenyl)methyl]-1-(4-morpholin-4-ylphenyl)butan-1-one;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one
CID 175491521

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;methanamine?
The IUPAC name of 4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;methanamine (CID 145400664) is 4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;methanamine.
What is the SMILES notation for 4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;methanamine?
The canonical SMILES for 4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;methanamine is CCC(Cc1ccc(C=O)cc1)(C(=O)c1ccc(N2CCNCC2)cc1)N(C)C.CN.
What is the InChIKey of 4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;methanamine?
The InChIKey is LTRJEUUDLANWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2.CH5N/c1-4-24(26(2)3,17-19-5-7-20(18-28)8-6-19)23(29)21-9-11-22(12-10-21)27-15-13-25-14-16-27;1-2/h5-12,18,25H,4,13-17H2,1-3H3;2H2,1H3.
What are the key properties of 4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;methanamine?
4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;methanamine has a molecular weight of 424.59 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)-2-(4-piperazin-1-ylbenzoyl)butyl]benzaldehyde;methanamine is sourced from PubChem (CID 145400664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).