N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide

C20H24N4O3 — CID 135852632

IUPACN-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
SMILESO=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1cccc(O)c1O
InChIInChI=1S/C20H24N4O3/c25-18-8-4-5-16(20(18)27)15-21-22-19(26)9-10-23-11-13-24(14-12-23)17-6-2-1-3-7-17/h1-8,15,25,27H,9-14H2,(H,22,26)/b21-15+
InChIKeyQRODCRWGWHZDCQ-RCCKNPSSSA-N
MW368.44 g/mol
LogP1.76
Rot. Bonds6

About N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide

N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide (PubChem CID 135852632) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
PubChem CID135852632
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC NameN-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
SMILESO=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1cccc(O)c1O
InChIInChI=1S/C20H24N4O3/c25-18-8-4-5-16(20(18)27)15-21-22-19(26)9-10-23-11-13-24(14-12-23)17-6-2-1-3-7-17/h1-8,15,25,27H,9-14H2,(H,22,26)/b21-15+
InChIKeyQRODCRWGWHZDCQ-RCCKNPSSSA-N
XLogP1.76
TPSA88.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(benzylideneamino)-3-(4-phenylpiperazin-1-yl)propanamide
CID 2692809
N-[(4-fluorophenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
CID 2692829
N-[(3-chlorophenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
CID 2477195
N-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
CID 16555946
N-[(Z)-naphthalen-1-ylmethylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 7955742
3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide
CID 135909189
N-(cyclohexylideneamino)-3-(4-phenylpiperazin-1-yl)propanamide
CID 7955784
3-(4-benzylpiperazin-1-yl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 136714219
2-anilino-N-[(Z)-(2,3-dihydroxyphenyl)methylideneamino]acetamide
CID 136736930
N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
CID 42991252
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-(2-oxo-1-pyridinyl)acetamide
CID 135702532
N,N'-bis[(2,3-dihydroxyphenyl)methylideneamino]oxamide
CID 5041852

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide?
The IUPAC name of N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide (CID 135852632) is N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide is O=C(CCN1CCN(c2ccccc2)CC1)N/N=C/c1cccc(O)c1O.
What is the InChIKey of N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide?
The InChIKey is QRODCRWGWHZDCQ-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H24N4O3/c25-18-8-4-5-16(20(18)27)15-21-22-19(26)9-10-23-11-13-24(14-12-23)17-6-2-1-3-7-17/h1-8,15,25,27H,9-14H2,(H,22,26)/b21-15+.
What are the key properties of N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide?
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide has a molecular weight of 368.44 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide is sourced from PubChem (CID 135852632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).