3-[2-(diethylaminomethyl)phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enal

C26H35N3O — CID 91118299

IUPAC3-[2-(diethylaminomethyl)phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enal
SMILESCCN(CC)Cc1ccccc1C(=CC=O)c1ccccc1CN1CCN(C)CC1
InChIInChI=1S/C26H35N3O/c1-4-28(5-2)20-22-10-6-8-12-24(22)26(14-19-30)25-13-9-7-11-23(25)21-29-17-15-27(3)16-18-29/h6-14,19H,4-5,15-18,20-21H2,1-3H3
InChIKeyKBZUIEJYJWEMAR-UHFFFAOYSA-N
MW405.59 g/mol
LogP3.91
Rot. Bonds9

About 3-[2-(diethylaminomethyl)phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enal

3-[2-(diethylaminomethyl)phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enal (PubChem CID 91118299) has the molecular formula C26H35N3O and a molecular weight of 405.59 g/mol. Its IUPAC name is 3-[2-(diethylaminomethyl)phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enal.

Molecular Properties

Compound Name3-[2-(diethylaminomethyl)phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enal
PubChem CID91118299
Molecular FormulaC26H35N3O
Molecular Weight405.59 g/mol
Exact Mass405.28
IUPAC Name3-[2-(diethylaminomethyl)phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enal
SMILESCCN(CC)Cc1ccccc1C(=CC=O)c1ccccc1CN1CCN(C)CC1
InChIInChI=1S/C26H35N3O/c1-4-28(5-2)20-22-10-6-8-12-24(22)26(14-19-30)25-13-9-7-11-23(25)21-29-17-15-27(3)16-18-29/h6-14,19H,4-5,15-18,20-21H2,1-3H3
InChIKeyKBZUIEJYJWEMAR-UHFFFAOYSA-N
XLogP3.91
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium 2-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 139934477
2-(methylamino)-1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 117408476
3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanal
CID 117368540
(4-bromophenyl)-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24725476
2-[[ethyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid
CID 56704647
(E)-3-[4-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid;dihydrochloride
CID 44819902
ethyl 6-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxohexanoate
CID 24725514
(3,4-dimethylphenyl)-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24725485
1-benzyl-4-methylpiperazine;formic acid
CID 54605116
N-hydroxy-3-[4-[3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 75077226
2-[(4-ethylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 24710954
2-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]benzoic acid
CID 62889305

Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylaminomethyl)phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enal?
The IUPAC name of 3-[2-(diethylaminomethyl)phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enal (CID 91118299) is 3-[2-(diethylaminomethyl)phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enal.
What is the SMILES notation for 3-[2-(diethylaminomethyl)phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enal?
The canonical SMILES for 3-[2-(diethylaminomethyl)phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enal is CCN(CC)Cc1ccccc1C(=CC=O)c1ccccc1CN1CCN(C)CC1.
What is the InChIKey of 3-[2-(diethylaminomethyl)phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enal?
The InChIKey is KBZUIEJYJWEMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O/c1-4-28(5-2)20-22-10-6-8-12-24(22)26(14-19-30)25-13-9-7-11-23(25)21-29-17-15-27(3)16-18-29/h6-14,19H,4-5,15-18,20-21H2,1-3H3.
What are the key properties of 3-[2-(diethylaminomethyl)phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enal?
3-[2-(diethylaminomethyl)phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enal has a molecular weight of 405.59 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylaminomethyl)phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]prop-2-enal is sourced from PubChem (CID 91118299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).