prop-2-ynyl 2-[2-[4-[4-(2,4-dimethylphenoxy)butylamino]phenyl]hydrazinyl]-2-oxoacetate

C23H27N3O4 — CID 18725069

IUPACprop-2-ynyl 2-[2-[4-[4-(2,4-dimethylphenoxy)butylamino]phenyl]hydrazinyl]-2-oxoacetate
SMILESC#CCOC(=O)C(=O)NNc1ccc(NCCCCOc2ccc(C)cc2C)cc1
InChIInChI=1S/C23H27N3O4/c1-4-14-30-23(28)22(27)26-25-20-10-8-19(9-11-20)24-13-5-6-15-29-21-12-7-17(2)16-18(21)3/h1,7-12,16,24-25H,5-6,13-15H2,2-3H3,(H,26,27)
InChIKeyKLUYHQDDPRHGMV-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.19
Rot. Bonds10

About prop-2-ynyl 2-[2-[4-[4-(2,4-dimethylphenoxy)butylamino]phenyl]hydrazinyl]-2-oxoacetate

prop-2-ynyl 2-[2-[4-[4-(2,4-dimethylphenoxy)butylamino]phenyl]hydrazinyl]-2-oxoacetate (PubChem CID 18725069) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is prop-2-ynyl 2-[2-[4-[4-(2,4-dimethylphenoxy)butylamino]phenyl]hydrazinyl]-2-oxoacetate.

Molecular Properties

Compound Nameprop-2-ynyl 2-[2-[4-[4-(2,4-dimethylphenoxy)butylamino]phenyl]hydrazinyl]-2-oxoacetate
PubChem CID18725069
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Nameprop-2-ynyl 2-[2-[4-[4-(2,4-dimethylphenoxy)butylamino]phenyl]hydrazinyl]-2-oxoacetate
SMILESC#CCOC(=O)C(=O)NNc1ccc(NCCCCOc2ccc(C)cc2C)cc1
InChIInChI=1S/C23H27N3O4/c1-4-14-30-23(28)22(27)26-25-20-10-8-19(9-11-20)24-13-5-6-15-29-21-12-7-17(2)16-18(21)3/h1,7-12,16,24-25H,5-6,13-15H2,2-3H3,(H,26,27)
InChIKeyKLUYHQDDPRHGMV-UHFFFAOYSA-N
XLogP3.19
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[3-(2,4-dimethylphenoxy)propylcarbamoylamino]anilino]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
CID 22895447
N-[3-(2,4-dimethylphenoxy)propyl]propanamide
CID 20669618
4-fluoro-N-[4-(2-methylphenoxy)butyl]aniline
CID 82095998
4-(2,4-dimethylphenoxy)-N-ethylbutan-1-amine
CID 62452410
1-butyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973601
6-(4-methylanilino)hexyl acetate
CID 142531812
2-[4-(4-methylanilino)butoxy]propanoic acid
CID 141000760
2-hex-5-ynoxy-1,4-dimethylbenzene
CID 82363036
1-(2-chloro-4,5-diisocyanoanilino)-3-[4-(2,4-dimethylphenoxy)butyl]urea
CID 54352577
1-[3-(2,4-dimethylphenoxy)propyl]-3-[(3-methylsulfanyl-1,2,4-oxadiazol-5-yl)amino]urea
CID 59057856
3-(2,4-dimethylphenoxy)propan-1-amine
CID 14025831
2-[2-(2,4-dimethylphenoxy)ethylamino]acetic acid
CID 94684404

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-[2-[4-[4-(2,4-dimethylphenoxy)butylamino]phenyl]hydrazinyl]-2-oxoacetate?
The IUPAC name of prop-2-ynyl 2-[2-[4-[4-(2,4-dimethylphenoxy)butylamino]phenyl]hydrazinyl]-2-oxoacetate (CID 18725069) is prop-2-ynyl 2-[2-[4-[4-(2,4-dimethylphenoxy)butylamino]phenyl]hydrazinyl]-2-oxoacetate.
What is the SMILES notation for prop-2-ynyl 2-[2-[4-[4-(2,4-dimethylphenoxy)butylamino]phenyl]hydrazinyl]-2-oxoacetate?
The canonical SMILES for prop-2-ynyl 2-[2-[4-[4-(2,4-dimethylphenoxy)butylamino]phenyl]hydrazinyl]-2-oxoacetate is C#CCOC(=O)C(=O)NNc1ccc(NCCCCOc2ccc(C)cc2C)cc1.
What is the InChIKey of prop-2-ynyl 2-[2-[4-[4-(2,4-dimethylphenoxy)butylamino]phenyl]hydrazinyl]-2-oxoacetate?
The InChIKey is KLUYHQDDPRHGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-4-14-30-23(28)22(27)26-25-20-10-8-19(9-11-20)24-13-5-6-15-29-21-12-7-17(2)16-18(21)3/h1,7-12,16,24-25H,5-6,13-15H2,2-3H3,(H,26,27).
What are the key properties of prop-2-ynyl 2-[2-[4-[4-(2,4-dimethylphenoxy)butylamino]phenyl]hydrazinyl]-2-oxoacetate?
prop-2-ynyl 2-[2-[4-[4-(2,4-dimethylphenoxy)butylamino]phenyl]hydrazinyl]-2-oxoacetate has a molecular weight of 409.49 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-[2-[4-[4-(2,4-dimethylphenoxy)butylamino]phenyl]hydrazinyl]-2-oxoacetate is sourced from PubChem (CID 18725069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).