3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]propanamide

C22H27N4O+ — CID 7955734

IUPAC3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]propanamide
SMILESO=C(CC[NH+]1CCN(c2ccccc2)CC1)N/N=C\C=C\c1ccccc1
InChIInChI=1S/C22H26N4O/c27-22(24-23-14-7-10-20-8-3-1-4-9-20)13-15-25-16-18-26(19-17-25)21-11-5-2-6-12-21/h1-12,14H,13,15-19H2,(H,24,27)/p+1/b10-7+,23-14-
InChIKeyULOARSDKGFTOBY-SXJABBKVSA-O
MW363.49 g/mol
LogP1.60
Rot. Bonds7

About 3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]propanamide

3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]propanamide (PubChem CID 7955734) has the molecular formula C22H27N4O+ and a molecular weight of 363.49 g/mol. Its IUPAC name is 3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]propanamide.

Molecular Properties

Compound Name3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]propanamide
PubChem CID7955734
Molecular FormulaC22H27N4O+
Molecular Weight363.49 g/mol
Exact Mass363.22
IUPAC Name3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]propanamide
SMILESO=C(CC[NH+]1CCN(c2ccccc2)CC1)N/N=C\C=C\c1ccccc1
InChIInChI=1S/C22H26N4O/c27-22(24-23-14-7-10-20-8-3-1-4-9-20)13-15-25-16-18-26(19-17-25)21-11-5-2-6-12-21/h1-12,14H,13,15-19H2,(H,24,27)/p+1/b10-7+,23-14-
InChIKeyULOARSDKGFTOBY-SXJABBKVSA-O
XLogP1.60
TPSA49.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-thiophen-3-ylmethylideneamino]propanamide
CID 9112890
N-[(Z)-naphthalen-1-ylmethylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 7955742
N-[(3-methoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 2692852
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 7955819
N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 7529901
3-[3-oxo-3-[(2E)-2-[(Z)-3-phenylprop-2-enylidene]hydrazinyl]propyl]sulfanyl-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]propanamide
CID 92529742
N-(cinnamylideneamino)-2-phenylacetamide
CID 562559
N-[[(E)-3-phenylprop-2-enylidene]amino]octanamide
CID 129439051
N-(cinnamylideneamino)undecanamide
CID 3458193
3-(4-phenylpiperazin-1-ium-1-yl)-N'-[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]propanehydrazide
CID 9150830
N'-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-3-(4-phenylpiperazin-1-ium-1-yl)propanehydrazide
CID 9150896
4-chloro-2-nitro-6-[(E)-[3-(4-phenylpiperazin-1-ium-1-yl)propanoylhydrazinylidene]methyl]phenolate
CID 6910208

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]propanamide?
The IUPAC name of 3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]propanamide (CID 7955734) is 3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]propanamide.
What is the SMILES notation for 3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]propanamide?
The canonical SMILES for 3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]propanamide is O=C(CC[NH+]1CCN(c2ccccc2)CC1)N/N=C\C=C\c1ccccc1.
What is the InChIKey of 3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]propanamide?
The InChIKey is ULOARSDKGFTOBY-SXJABBKVSA-O. The full InChI is InChI=1S/C22H26N4O/c27-22(24-23-14-7-10-20-8-3-1-4-9-20)13-15-25-16-18-26(19-17-25)21-11-5-2-6-12-21/h1-12,14H,13,15-19H2,(H,24,27)/p+1/b10-7+,23-14-.
What are the key properties of 3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]propanamide?
3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]propanamide has a molecular weight of 363.49 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]propanamide is sourced from PubChem (CID 7955734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).