N'-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanehydrazide

C18H24Cl2N3O3+ — CID 9410443

IUPACN'-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanehydrazide
SMILESC[C@@H]1C[NH+](CCC(=O)NNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)C[C@@H](C)O1
InChIInChI=1S/C18H23Cl2N3O3/c1-12-10-23(11-13(2)26-12)8-7-18(25)22-21-17(24)6-4-14-3-5-15(19)16(20)9-14/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,21,24)(H,22,25)/p+1/b6-4+/t12-,13-/m1/s1
InChIKeyNAVWCNFGTDWEOI-LOWFTVKWSA-O
MW401.31 g/mol
LogP1.24
Rot. Bonds5

About N'-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanehydrazide

N'-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanehydrazide (PubChem CID 9410443) has the molecular formula C18H24Cl2N3O3+ and a molecular weight of 401.31 g/mol. Its IUPAC name is N'-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanehydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanehydrazide
PubChem CID9410443
Molecular FormulaC18H24Cl2N3O3+
Molecular Weight401.31 g/mol
Exact Mass400.12
IUPAC NameN'-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanehydrazide
SMILESC[C@@H]1C[NH+](CCC(=O)NNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)C[C@@H](C)O1
InChIInChI=1S/C18H23Cl2N3O3/c1-12-10-23(11-13(2)26-12)8-7-18(25)22-21-17(24)6-4-14-3-5-15(19)16(20)9-14/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,21,24)(H,22,25)/p+1/b6-4+/t12-,13-/m1/s1
InChIKeyNAVWCNFGTDWEOI-LOWFTVKWSA-O
XLogP1.24
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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'-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanehydrazide?
The IUPAC name of N'-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanehydrazide (CID 9410443) is N'-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanehydrazide.
What is the SMILES notation for N'-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanehydrazide?
The canonical SMILES for N'-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanehydrazide is C[C@@H]1C[NH+](CCC(=O)NNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)C[C@@H](C)O1.
What is the InChIKey of N'-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanehydrazide?
The InChIKey is NAVWCNFGTDWEOI-LOWFTVKWSA-O. The full InChI is InChI=1S/C18H23Cl2N3O3/c1-12-10-23(11-13(2)26-12)8-7-18(25)22-21-17(24)6-4-14-3-5-15(19)16(20)9-14/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,21,24)(H,22,25)/p+1/b6-4+/t12-,13-/m1/s1.
What are the key properties of N'-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanehydrazide?
N'-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanehydrazide has a molecular weight of 401.31 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanehydrazide is sourced from PubChem (CID 9410443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).