N-[(2S)-1-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide

C22H27N3O5 — CID 9425095

IUPACN-[(2S)-1-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCCOc1ccc(O[C@@H](C)C(=O)NNC(=O)[C@H](C)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C22H27N3O5/c1-5-29-18-9-11-19(12-10-18)30-16(4)21(27)25-24-20(26)15(3)23-22(28)17-8-6-7-14(2)13-17/h6-13,15-16H,5H2,1-4H3,(H,23,28)(H,24,26)(H,25,27)/t15-,16-/m0/s1
InChIKeyUQSKLUWDROXXFG-HOTGVXAUSA-N
MW413.47 g/mol
LogP2.13
Rot. Bonds8

About N-[(2S)-1-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide

N-[(2S)-1-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide (PubChem CID 9425095) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is N-[(2S)-1-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide
PubChem CID9425095
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC NameN-[(2S)-1-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCCOc1ccc(O[C@@H](C)C(=O)NNC(=O)[C@H](C)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C22H27N3O5/c1-5-29-18-9-11-19(12-10-18)30-16(4)21(27)25-24-20(26)15(3)23-22(28)17-8-6-7-14(2)13-17/h6-13,15-16H,5H2,1-4H3,(H,23,28)(H,24,26)(H,25,27)/t15-,16-/m0/s1
InChIKeyUQSKLUWDROXXFG-HOTGVXAUSA-N
XLogP2.13
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2S)-2-(4-ethylphenoxy)propanoyl]-3-methylbenzohydrazide
CID 9237504
3-cyano-N'-[(2R)-2-(4-ethoxyphenoxy)propanoyl]benzohydrazide
CID 8960544
3,4-diethoxy-N'-[2-(4-ethoxyphenoxy)propanoyl]benzohydrazide
CID 43003826
N-[1-[1-(3,4-diethoxyphenyl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
CID 78771810
N'-[2-(4-ethoxyphenoxy)propanoyl]-2-phenoxypropanehydrazide
CID 42908805
[3-[[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]phenyl]methanesulfonamide
CID 52522344
[3-[[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]carbamoyl]phenyl]methanesulfonamide
CID 52522345
N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-3-methoxy-4-methylbenzohydrazide
CID 9088677
3-ethoxy-N'-[(2R)-2-naphthalen-2-yloxypropanoyl]benzohydrazide
CID 9294538
N'-[2-(4-ethoxyphenoxy)propanoyl]-3-fluoro-4-methylbenzohydrazide
CID 24503076
N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 55350949
ethyl (3R)-3-(4-ethoxyphenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 7310480

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-1-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide (CID 9425095) is N-[(2S)-1-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide is CCOc1ccc(O[C@@H](C)C(=O)NNC(=O)[C@H](C)NC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of N-[(2S)-1-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide?
The InChIKey is UQSKLUWDROXXFG-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-5-29-18-9-11-19(12-10-18)30-16(4)21(27)25-24-20(26)15(3)23-22(28)17-8-6-7-14(2)13-17/h6-13,15-16H,5H2,1-4H3,(H,23,28)(H,24,26)(H,25,27)/t15-,16-/m0/s1.
What are the key properties of N-[(2S)-1-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide?
N-[(2S)-1-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide has a molecular weight of 413.47 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 9425095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).