N-[1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzamide

C25H35N3O2 — CID 2953480

IUPACN-[1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C(=O)N2CCN(C)CC2)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H35N3O2/c1-17-3-5-21(6-4-17)23(29)26-22(24(30)28-9-7-27(2)8-10-28)25-14-18-11-19(15-25)13-20(12-18)16-25/h3-6,18-20,22H,7-16H2,1-2H3,(H,26,29)
InChIKeyMVUAHCCTZPMUGI-UHFFFAOYSA-N
MW409.57 g/mol
LogP3.08
Rot. Bonds4

About N-[1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzamide

N-[1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzamide (PubChem CID 2953480) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is N-[1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzamide
PubChem CID2953480
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC NameN-[1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(C(=O)N2CCN(C)CC2)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H35N3O2/c1-17-3-5-21(6-4-17)23(29)26-22(24(30)28-9-7-27(2)8-10-28)25-14-18-11-19(15-25)13-20(12-18)16-25/h3-6,18-20,22H,7-16H2,1-2H3,(H,26,29)
InChIKeyMVUAHCCTZPMUGI-UHFFFAOYSA-N
XLogP3.08
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-(1-adamantyl)-2-[(4-methylbenzoyl)amino]acetate
CID 7079957
N-[(1R)-1-(1-adamantyl)-2-morpholin-4-yl-2-oxoethyl]benzamide
CID 7345351
N-[(1R)-1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclohexanecarboxamide
CID 7470850
N-[(1S)-1-(1-adamantyl)-2-oxo-2-(pyridin-2-ylamino)ethyl]-4-methylbenzamide
CID 7233112
2-(1-adamantyl)-2-benzamidoacetic acid
CID 2835966
2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetic acid
CID 2834333
methyl 2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetate
CID 4017975
methyl (2S)-2-(1-adamantyl)-2-[(4-fluorobenzoyl)amino]acetate
CID 7065662
4-methyl-N-[(2S)-5-[[(1S,2R)-2-(4-methylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 163913676
methyl (2R)-2-(1-adamantyl)-2-[(4-nitrobenzoyl)amino]acetate
CID 7065665
N-(4-methylphenyl)-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046134
N-[1-(1-adamantyl)ethyl]-4-iodobenzamide
CID 5104352

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzamide?
The IUPAC name of N-[1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzamide (CID 2953480) is N-[1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzamide.
What is the SMILES notation for N-[1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzamide?
The canonical SMILES for N-[1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(C(=O)N2CCN(C)CC2)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzamide?
The InChIKey is MVUAHCCTZPMUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-17-3-5-21(6-4-17)23(29)26-22(24(30)28-9-7-27(2)8-10-28)25-14-18-11-19(15-25)13-20(12-18)16-25/h3-6,18-20,22H,7-16H2,1-2H3,(H,26,29).
What are the key properties of N-[1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzamide?
N-[1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzamide has a molecular weight of 409.57 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzamide is sourced from PubChem (CID 2953480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).