N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide

C17H26N4O4 — CID 1376729

IUPACN-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCOc1cc(C=NNC(=O)CCN2CCN(C)CC2)cc(OC)c1O
InChIInChI=1S/C17H26N4O4/c1-20-6-8-21(9-7-20)5-4-16(22)19-18-12-13-10-14(24-2)17(23)15(11-13)25-3/h10-12,23H,4-9H2,1-3H3,(H,19,22)
InChIKeyFCDUMWKEYDTEHE-UHFFFAOYSA-N
MW350.42 g/mol
LogP0.50
Rot. Bonds7

About N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide

N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 1376729) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide
PubChem CID1376729
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC NameN-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCOc1cc(C=NNC(=O)CCN2CCN(C)CC2)cc(OC)c1O
InChIInChI=1S/C17H26N4O4/c1-20-6-8-21(9-7-20)5-4-16(22)19-18-12-13-10-14(24-2)17(23)15(11-13)25-3/h10-12,23H,4-9H2,1-3H3,(H,19,22)
InChIKeyFCDUMWKEYDTEHE-UHFFFAOYSA-N
XLogP0.50
TPSA86.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide (CID 1376729) is N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide is COc1cc(C=NNC(=O)CCN2CCN(C)CC2)cc(OC)c1O.
What is the InChIKey of N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is FCDUMWKEYDTEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-20-6-8-21(9-7-20)5-4-16(22)19-18-12-13-10-14(24-2)17(23)15(11-13)25-3/h10-12,23H,4-9H2,1-3H3,(H,19,22).
What are the key properties of N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide?
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 350.42 g/mol, XLogP of 0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 1376729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).