N-[(2S)-1-[2-(4-chlorobenzoyl)hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide

C21H26ClN3O3 — CID 9206826

IUPACN-[(2S)-1-[2-(4-chlorobenzoyl)hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide
SMILESC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN3O3/c1-12(18(26)24-25-19(27)16-2-4-17(22)5-3-16)23-20(28)21-9-13-6-14(10-21)8-15(7-13)11-21/h2-5,12-15H,6-11H2,1H3,(H,23,28)(H,24,26)(H,25,27)/t12-,13?,14?,15?,21?/m0/s1
InChIKeyBATWEXDPAYTAGK-PXRHCINRSA-N
MW403.91 g/mol
LogP2.82
Rot. Bonds4

About N-[(2S)-1-[2-(4-chlorobenzoyl)hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide

N-[(2S)-1-[2-(4-chlorobenzoyl)hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide (PubChem CID 9206826) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is N-[(2S)-1-[2-(4-chlorobenzoyl)hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(4-chlorobenzoyl)hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide
PubChem CID9206826
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC NameN-[(2S)-1-[2-(4-chlorobenzoyl)hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide
SMILESC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H26ClN3O3/c1-12(18(26)24-25-19(27)16-2-4-17(22)5-3-16)23-20(28)21-9-13-6-14(10-21)8-15(7-13)11-21/h2-5,12-15H,6-11H2,1H3,(H,23,28)(H,24,26)(H,25,27)/t12-,13?,14?,15?,21?/m0/s1
InChIKeyBATWEXDPAYTAGK-PXRHCINRSA-N
XLogP2.82
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 52.82
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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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(4-chlorobenzoyl)hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(2S)-1-[2-(4-chlorobenzoyl)hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide (CID 9206826) is N-[(2S)-1-[2-(4-chlorobenzoyl)hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[2-(4-chlorobenzoyl)hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[2-(4-chlorobenzoyl)hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide is C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(2S)-1-[2-(4-chlorobenzoyl)hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide?
The InChIKey is BATWEXDPAYTAGK-PXRHCINRSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-12(18(26)24-25-19(27)16-2-4-17(22)5-3-16)23-20(28)21-9-13-6-14(10-21)8-15(7-13)11-21/h2-5,12-15H,6-11H2,1H3,(H,23,28)(H,24,26)(H,25,27)/t12-,13?,14?,15?,21?/m0/s1.
What are the key properties of N-[(2S)-1-[2-(4-chlorobenzoyl)hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide?
N-[(2S)-1-[2-(4-chlorobenzoyl)hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide has a molecular weight of 403.91 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(4-chlorobenzoyl)hydrazinyl]-1-oxopropan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 9206826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).