N-(3,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propanamide

C24H32N3O+ — CID 1413521

IUPACN-(3,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propanamide
SMILESCc1ccc(NC(=O)CCN2CC[NH+](C/C=C/c3ccccc3)CC2)cc1C
InChIInChI=1S/C24H31N3O/c1-20-10-11-23(19-21(20)2)25-24(28)12-14-27-17-15-26(16-18-27)13-6-9-22-7-4-3-5-8-22/h3-11,19H,12-18H2,1-2H3,(H,25,28)/p+1/b9-6+
InChIKeyFJKJJULTPWXOCX-RMKNXTFCSA-O
MW378.54 g/mol
LogP2.55
Rot. Bonds7

About N-(3,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propanamide

N-(3,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propanamide (PubChem CID 1413521) has the molecular formula C24H32N3O+ and a molecular weight of 378.54 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propanamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propanamide
PubChem CID1413521
Molecular FormulaC24H32N3O+
Molecular Weight378.54 g/mol
Exact Mass378.25
IUPAC NameN-(3,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propanamide
SMILESCc1ccc(NC(=O)CCN2CC[NH+](C/C=C/c3ccccc3)CC2)cc1C
InChIInChI=1S/C24H31N3O/c1-20-10-11-23(19-21(20)2)25-24(28)12-14-27-17-15-26(16-18-27)13-6-9-22-7-4-3-5-8-22/h3-11,19H,12-18H2,1-2H3,(H,25,28)/p+1/b9-6+
InChIKeyFJKJJULTPWXOCX-RMKNXTFCSA-O
XLogP2.55
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-methylphenyl)-3-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]propanamide chloride
CID 71965160
N-(3,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide;hydron;chloride
CID 5389665
N-(4-methylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide chloride
CID 53312696
N-(3,4-dimethylphenyl)-3-piperidin-1-ylpropanamide
CID 771569
N-(3,4-dimethylphenyl)-3-piperidin-1-ylpropanamide;oxalic acid
CID 171154670
N-(3,4-difluorophenyl)-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanamide;hydrochloride
CID 91962017
N-(3-methylphenyl)-3-[2-[(E)-3-phenylprop-2-enyl]-2,6-diazaspiro[3.3]heptan-6-yl]propanamide
CID 118610816
N-(3,4-dimethylphenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9416088
N-(2,3-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 109030036
N-(2,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]propanamide
CID 177374603
3-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-N-phenylpropanamide
CID 110422011
N-(3,4-dimethylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 109027329

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propanamide?
The IUPAC name of N-(3,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propanamide (CID 1413521) is N-(3,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propanamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propanamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propanamide is Cc1ccc(NC(=O)CCN2CC[NH+](C/C=C/c3ccccc3)CC2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propanamide?
The InChIKey is FJKJJULTPWXOCX-RMKNXTFCSA-O. The full InChI is InChI=1S/C24H31N3O/c1-20-10-11-23(19-21(20)2)25-24(28)12-14-27-17-15-26(16-18-27)13-6-9-22-7-4-3-5-8-22/h3-11,19H,12-18H2,1-2H3,(H,25,28)/p+1/b9-6+.
What are the key properties of N-(3,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propanamide?
N-(3,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propanamide has a molecular weight of 378.54 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propanamide is sourced from PubChem (CID 1413521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).