N-[(2S)-1-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide

C23H31N3O3 — CID 9326208

IUPACN-[(2S)-1-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H](C)C(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C23H31N3O3/c1-14-4-3-5-19(6-14)22(29)24-15(2)21(28)26-25-20(27)13-23-10-16-7-17(11-23)9-18(8-16)12-23/h3-6,15-18H,7-13H2,1-2H3,(H,24,29)(H,25,27)(H,26,28)/t15-,16?,17?,18?,23?/m0/s1
InChIKeyIGSSHLNPMUBANZ-SCUMNGBJSA-N
MW397.52 g/mol
LogP2.87
Rot. Bonds5

About N-[(2S)-1-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide

N-[(2S)-1-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide (PubChem CID 9326208) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[(2S)-1-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide
PubChem CID9326208
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC NameN-[(2S)-1-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H](C)C(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C23H31N3O3/c1-14-4-3-5-19(6-14)22(29)24-15(2)21(28)26-25-20(27)13-23-10-16-7-17(11-23)9-18(8-16)12-23/h3-6,15-18H,7-13H2,1-2H3,(H,24,29)(H,25,27)(H,26,28)/t15-,16?,17?,18?,23?/m0/s1
InChIKeyIGSSHLNPMUBANZ-SCUMNGBJSA-N
XLogP2.87
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(1-adamantyl)acetyl]-3-bromobenzohydrazide
CID 40596742
N-[3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]methanesulfonamide
CID 18107728
N-[1-[2-[2-(4-methoxyanilino)acetyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 55350949
(2R)-2-[[2-(1-adamantyl)acetyl]amino]-N-(4-methylphenyl)propanamide
CID 7447577
N-[3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]-2,2-dimethylpropanamide
CID 134027331
N-[(2S)-1-[2-(5-ethyl-4-methylthiophene-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 9157792
N-[(2S)-1-[2-(furan-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 9366850
N-[(2S)-1-(2,2-dimethylhydrazinyl)-1-oxopropan-2-yl]-3-methylbenzamide
CID 9179483
N'-[2-(1-adamantyl)acetyl]-4-(4-methylphenyl)-4-oxobutanehydrazide
CID 26854795
N-[(2S)-1-[2-[(2S)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 9425095
N-[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-methylbenzamide
CID 78771996
N'-[2-(1-adamantyl)acetyl]-1-(3-methylphenyl)-6-oxo-4,5-dihydropyridazine-3-carbohydrazide
CID 26854717

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-1-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide (CID 9326208) is N-[(2S)-1-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@@H](C)C(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-[(2S)-1-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide?
The InChIKey is IGSSHLNPMUBANZ-SCUMNGBJSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-14-4-3-5-19(6-14)22(29)24-15(2)21(28)26-25-20(27)13-23-10-16-7-17(11-23)9-18(8-16)12-23/h3-6,15-18H,7-13H2,1-2H3,(H,24,29)(H,25,27)(H,26,28)/t15-,16?,17?,18?,23?/m0/s1.
What are the key properties of N-[(2S)-1-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide?
N-[(2S)-1-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide has a molecular weight of 397.52 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-1-oxopropan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 9326208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).