N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide

C22H28N4O3 — CID 5435009

IUPACN-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
SMILESCOc1ccc(/C=N\NC(=O)CCN2CCN(c3ccccc3)CC2)cc1OC
InChIInChI=1S/C22H28N4O3/c1-28-20-9-8-18(16-21(20)29-2)17-23-24-22(27)10-11-25-12-14-26(15-13-25)19-6-4-3-5-7-19/h3-9,16-17H,10-15H2,1-2H3,(H,24,27)/b23-17-
InChIKeyOEGOSRVVPLVPIC-QJOMJCCJSA-N
MW396.49 g/mol
LogP2.37
Rot. Bonds8

About N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide

N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide (PubChem CID 5435009) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
PubChem CID5435009
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
SMILESCOc1ccc(/C=N\NC(=O)CCN2CCN(c3ccccc3)CC2)cc1OC
InChIInChI=1S/C22H28N4O3/c1-28-20-9-8-18(16-21(20)29-2)17-23-24-22(27)10-11-25-12-14-26(15-13-25)19-6-4-3-5-7-19/h3-9,16-17H,10-15H2,1-2H3,(H,24,27)/b23-17-
InChIKeyOEGOSRVVPLVPIC-QJOMJCCJSA-N
XLogP2.37
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide?
The IUPAC name of N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide (CID 5435009) is N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide is COc1ccc(/C=N\NC(=O)CCN2CCN(c3ccccc3)CC2)cc1OC.
What is the InChIKey of N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide?
The InChIKey is OEGOSRVVPLVPIC-QJOMJCCJSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-28-20-9-8-18(16-21(20)29-2)17-23-24-22(27)10-11-25-12-14-26(15-13-25)19-6-4-3-5-7-19/h3-9,16-17H,10-15H2,1-2H3,(H,24,27)/b23-17-.
What are the key properties of N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide?
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide has a molecular weight of 396.49 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide is sourced from PubChem (CID 5435009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).