N'-acetyl-N-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethyl]-N'-phenylpropanehydrazide;pyrrolidin-2-one

C27H38N4O5 — CID 70586565

IUPACN'-acetyl-N-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethyl]-N'-phenylpropanehydrazide;pyrrolidin-2-one
SMILESCCC(=O)N(CCNCC(O)COc1ccccc1C)N(C(C)=O)c1ccccc1.O=C1CCCN1
InChIInChI=1S/C23H31N3O4.C4H7NO/c1-4-23(29)25(26(19(3)27)20-11-6-5-7-12-20)15-14-24-16-21(28)17-30-22-13-9-8-10-18(22)2;6-4-2-1-3-5-4/h5-13,21,24,28H,4,14-17H2,1-3H3;1-3H2,(H,5,6)
InChIKeyFHXYKNRMKMUOCE-UHFFFAOYSA-N
MW498.62 g/mol
LogP2.43
Rot. Bonds10

About N'-acetyl-N-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethyl]-N'-phenylpropanehydrazide;pyrrolidin-2-one

N'-acetyl-N-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethyl]-N'-phenylpropanehydrazide;pyrrolidin-2-one (PubChem CID 70586565) has the molecular formula C27H38N4O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is N'-acetyl-N-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethyl]-N'-phenylpropanehydrazide;pyrrolidin-2-one.

Molecular Properties

Compound NameN'-acetyl-N-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethyl]-N'-phenylpropanehydrazide;pyrrolidin-2-one
PubChem CID70586565
Molecular FormulaC27H38N4O5
Molecular Weight498.62 g/mol
Exact Mass498.28
IUPAC NameN'-acetyl-N-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethyl]-N'-phenylpropanehydrazide;pyrrolidin-2-one
SMILESCCC(=O)N(CCNCC(O)COc1ccccc1C)N(C(C)=O)c1ccccc1.O=C1CCCN1
InChIInChI=1S/C23H31N3O4.C4H7NO/c1-4-23(29)25(26(19(3)27)20-11-6-5-7-12-20)15-14-24-16-21(28)17-30-22-13-9-8-10-18(22)2;6-4-2-1-3-5-4/h5-13,21,24,28H,4,14-17H2,1-3H3;1-3H2,(H,5,6)
InChIKeyFHXYKNRMKMUOCE-UHFFFAOYSA-N
XLogP2.43
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,4-diazepan-5-one
CID 110908640
N-(6-hydrazinylpyridazin-3-yl)oxy-N-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethyl]acetamide
CID 88659865
2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethylurea
CID 83121216
1-[2-[2-methoxyethyl(methyl)amino]ethylamino]-3-(2-methylphenoxy)propan-2-ol
CID 62843457
1-(2-methylphenoxy)-3-(octylamino)propan-2-ol
CID 12548704
ethanol;pyrrolidin-2-one;1,2-xylene
CID 67627345
1-(3-methylbutylamino)-3-(2-methylphenoxy)propan-2-ol
CID 60633605
1-(3-aminopropylamino)-3-(2-methylphenoxy)propan-2-ol
CID 62273853
1-[(2-ethoxy-2-methylpropyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 114941993
(2S)-1-[[(2S)-2-hydroxypropyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 7830763
1-(4-methylpentylamino)-3-(2-methylphenoxy)propan-2-ol
CID 60745192
3-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]-N-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide
CID 14003391

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-N-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethyl]-N'-phenylpropanehydrazide;pyrrolidin-2-one?
The IUPAC name of N'-acetyl-N-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethyl]-N'-phenylpropanehydrazide;pyrrolidin-2-one (CID 70586565) is N'-acetyl-N-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethyl]-N'-phenylpropanehydrazide;pyrrolidin-2-one.
What is the SMILES notation for N'-acetyl-N-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethyl]-N'-phenylpropanehydrazide;pyrrolidin-2-one?
The canonical SMILES for N'-acetyl-N-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethyl]-N'-phenylpropanehydrazide;pyrrolidin-2-one is CCC(=O)N(CCNCC(O)COc1ccccc1C)N(C(C)=O)c1ccccc1.O=C1CCCN1.
What is the InChIKey of N'-acetyl-N-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethyl]-N'-phenylpropanehydrazide;pyrrolidin-2-one?
The InChIKey is FHXYKNRMKMUOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4.C4H7NO/c1-4-23(29)25(26(19(3)27)20-11-6-5-7-12-20)15-14-24-16-21(28)17-30-22-13-9-8-10-18(22)2;6-4-2-1-3-5-4/h5-13,21,24,28H,4,14-17H2,1-3H3;1-3H2,(H,5,6).
What are the key properties of N'-acetyl-N-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethyl]-N'-phenylpropanehydrazide;pyrrolidin-2-one?
N'-acetyl-N-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethyl]-N'-phenylpropanehydrazide;pyrrolidin-2-one has a molecular weight of 498.62 g/mol, XLogP of 2.43, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-N-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]ethyl]-N'-phenylpropanehydrazide;pyrrolidin-2-one is sourced from PubChem (CID 70586565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).