(E)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]prop-2-enehydrazide

C19H21N3O — CID 142124099

IUPAC(E)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]prop-2-enehydrazide
SMILESNNC(=O)/C=C/c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H21N3O/c20-21-19(23)10-9-15-5-7-16(8-6-15)13-22-12-11-17-3-1-2-4-18(17)14-22/h1-10H,11-14,20H2,(H,21,23)/b10-9+
InChIKeyLYWNWLDJWAGTML-MDZDMXLPSA-N
MW307.40 g/mol
LogP2.25
Rot. Bonds4

About (E)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]prop-2-enehydrazide

(E)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]prop-2-enehydrazide (PubChem CID 142124099) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is (E)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]prop-2-enehydrazide
PubChem CID142124099
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name(E)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]prop-2-enehydrazide
SMILESNNC(=O)/C=C/c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H21N3O/c20-21-19(23)10-9-15-5-7-16(8-6-15)13-22-12-11-17-3-1-2-4-18(17)14-22/h1-10H,11-14,20H2,(H,21,23)/b10-9+
InChIKeyLYWNWLDJWAGTML-MDZDMXLPSA-N
XLogP2.25
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 37496509
(E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-3-phenylprop-2-enamide
CID 56766035
3-[4-(2-phenylethenyl)phenyl]prop-2-enehydrazide
CID 70432340
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-prop-2-enylbenzamide
CID 2864227
2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 3353508
N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 745834
(E)-3-[4-[(E)-3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 24756555
3-[4-[3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 91415753
2-[(4-tert-butylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 118072735
6-benzyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 16798286
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(furan-2-ylmethylideneamino)benzamide
CID 3525389
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135894887

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]prop-2-enehydrazide?
The IUPAC name of (E)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]prop-2-enehydrazide (CID 142124099) is (E)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]prop-2-enehydrazide.
What is the SMILES notation for (E)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]prop-2-enehydrazide?
The canonical SMILES for (E)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]prop-2-enehydrazide is NNC(=O)/C=C/c1ccc(CN2CCc3ccccc3C2)cc1.
What is the InChIKey of (E)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]prop-2-enehydrazide?
The InChIKey is LYWNWLDJWAGTML-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H21N3O/c20-21-19(23)10-9-15-5-7-16(8-6-15)13-22-12-11-17-3-1-2-4-18(17)14-22/h1-10H,11-14,20H2,(H,21,23)/b10-9+.
What are the key properties of (E)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]prop-2-enehydrazide?
(E)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]prop-2-enehydrazide has a molecular weight of 307.40 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]prop-2-enehydrazide is sourced from PubChem (CID 142124099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).