N-[(1S)-1-(1-adamantyl)-2-oxo-2-(pyridin-2-ylamino)ethyl]-4-methylbenzamide

C25H29N3O2 — CID 7233112

IUPACN-[(1S)-1-(1-adamantyl)-2-oxo-2-(pyridin-2-ylamino)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H](C(=O)Nc2ccccn2)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H29N3O2/c1-16-5-7-20(8-6-16)23(29)28-22(24(30)27-21-4-2-3-9-26-21)25-13-17-10-18(14-25)12-19(11-17)15-25/h2-9,17-19,22H,10-15H2,1H3,(H,28,29)(H,26,27,30)/t17?,18?,19?,22-,25?/m1/s1
InChIKeyNCDMURGCSLASPM-VBSWXYJSSA-N
MW403.53 g/mol
LogP4.34
Rot. Bonds5

About N-[(1S)-1-(1-adamantyl)-2-oxo-2-(pyridin-2-ylamino)ethyl]-4-methylbenzamide

N-[(1S)-1-(1-adamantyl)-2-oxo-2-(pyridin-2-ylamino)ethyl]-4-methylbenzamide (PubChem CID 7233112) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)-2-oxo-2-(pyridin-2-ylamino)ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)-2-oxo-2-(pyridin-2-ylamino)ethyl]-4-methylbenzamide
PubChem CID7233112
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC NameN-[(1S)-1-(1-adamantyl)-2-oxo-2-(pyridin-2-ylamino)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H](C(=O)Nc2ccccn2)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H29N3O2/c1-16-5-7-20(8-6-16)23(29)28-22(24(30)27-21-4-2-3-9-26-21)25-13-17-10-18(14-25)12-19(11-17)15-25/h2-9,17-19,22H,10-15H2,1H3,(H,28,29)(H,26,27,30)/t17?,18?,19?,22-,25?/m1/s1
InChIKeyNCDMURGCSLASPM-VBSWXYJSSA-N
XLogP4.34
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-(1-adamantyl)-2-[(4-methylbenzoyl)amino]acetate
CID 7079957
N-[1-(1-adamantyl)-2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzamide
CID 2953480
N-[(1R)-1-(1-adamantyl)-2-(4-methoxyanilino)-2-oxoethyl]benzamide
CID 7482121
4-methyl-N-[(1R)-2,2,2-trichloro-1-(pyridin-2-ylamino)ethyl]benzamide
CID 30467509
N-[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]benzamide
CID 970701
N-[(2R)-3-methyl-1-oxo-1-(pyridin-2-ylamino)butan-2-yl]benzamide
CID 970702
4-(1-adamantyl)-N-[4-methyl-1-[(5-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]benzamide
CID 46505986
N-[1-(1-adamantyl)-2-(benzylamino)-2-oxoethyl]-4-fluorobenzamide
CID 2882532
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
2-[4-(1-adamantylcarbamoyl)phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide
CID 11488738

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)-2-oxo-2-(pyridin-2-ylamino)ethyl]-4-methylbenzamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)-2-oxo-2-(pyridin-2-ylamino)ethyl]-4-methylbenzamide (CID 7233112) is N-[(1S)-1-(1-adamantyl)-2-oxo-2-(pyridin-2-ylamino)ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)-2-oxo-2-(pyridin-2-ylamino)ethyl]-4-methylbenzamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)-2-oxo-2-(pyridin-2-ylamino)ethyl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@H](C(=O)Nc2ccccn2)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)-2-oxo-2-(pyridin-2-ylamino)ethyl]-4-methylbenzamide?
The InChIKey is NCDMURGCSLASPM-VBSWXYJSSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-16-5-7-20(8-6-16)23(29)28-22(24(30)27-21-4-2-3-9-26-21)25-13-17-10-18(14-25)12-19(11-17)15-25/h2-9,17-19,22H,10-15H2,1H3,(H,28,29)(H,26,27,30)/t17?,18?,19?,22-,25?/m1/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)-2-oxo-2-(pyridin-2-ylamino)ethyl]-4-methylbenzamide?
N-[(1S)-1-(1-adamantyl)-2-oxo-2-(pyridin-2-ylamino)ethyl]-4-methylbenzamide has a molecular weight of 403.53 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)-2-oxo-2-(pyridin-2-ylamino)ethyl]-4-methylbenzamide is sourced from PubChem (CID 7233112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).