N-[(3-methoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide

C21H27N4O2+ — CID 2692852

IUPACN-[(3-methoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
SMILESCOc1cccc(C=NNC(=O)CC[NH+]2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C21H26N4O2/c1-27-20-9-5-6-18(16-20)17-22-23-21(26)10-11-24-12-14-25(15-13-24)19-7-3-2-4-8-19/h2-9,16-17H,10-15H2,1H3,(H,23,26)/p+1
InChIKeyIDXMYBGYUFEDSR-UHFFFAOYSA-O
MW367.47 g/mol
LogP0.94
Rot. Bonds7

About N-[(3-methoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide

N-[(3-methoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide (PubChem CID 2692852) has the molecular formula C21H27N4O2+ and a molecular weight of 367.47 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
PubChem CID2692852
Molecular FormulaC21H27N4O2+
Molecular Weight367.47 g/mol
Exact Mass367.21
IUPAC NameN-[(3-methoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
SMILESCOc1cccc(C=NNC(=O)CC[NH+]2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C21H26N4O2/c1-27-20-9-5-6-18(16-20)17-22-23-21(26)10-11-24-12-14-25(15-13-24)19-7-3-2-4-8-19/h2-9,16-17H,10-15H2,1H3,(H,23,26)/p+1
InChIKeyIDXMYBGYUFEDSR-UHFFFAOYSA-O
XLogP0.94
TPSA58.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(Z)-(4-ethoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 7955819
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-[(E)-(3-methoxyphenyl)methylideneamino]-3-phenylpropanamide
CID 5334959
3-(4-phenylpiperazin-1-ium-1-yl)-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]propanamide
CID 7955734
N-[(Z)-[2-(difluoromethoxy)phenyl]methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 7529901
[(E)-(3-methoxyphenyl)methylideneamino]carbamic acid
CID 87622449
N-(2-fluorophenyl)-N'-[(3-methoxyphenyl)methylideneamino]butanediamide
CID 3539008
1,3-bis[(Z)-(3-methoxyphenyl)methylideneamino]urea
CID 5414266
4-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]butanoate
CID 28942731
2-(1,3-dioxoisoindol-2-yl)-N-[(E)-(3-methoxyphenyl)methylideneamino]acetamide
CID 73347713
N-(benzylideneamino)-3-(4-phenylpiperazin-1-yl)propanamide
CID 2692809

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide?
The IUPAC name of N-[(3-methoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide (CID 2692852) is N-[(3-methoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide?
The canonical SMILES for N-[(3-methoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide is COc1cccc(C=NNC(=O)CC[NH+]2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide?
The InChIKey is IDXMYBGYUFEDSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N4O2/c1-27-20-9-5-6-18(16-20)17-22-23-21(26)10-11-24-12-14-25(15-13-24)19-7-3-2-4-8-19/h2-9,16-17H,10-15H2,1H3,(H,23,26)/p+1.
What are the key properties of N-[(3-methoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide?
N-[(3-methoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide has a molecular weight of 367.47 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide is sourced from PubChem (CID 2692852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).