N-[[(3S)-1-[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]methyl]-2-methylpropanamide

C20H30ClN3O2 — CID 100855812

IUPACN-[[(3S)-1-[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]methyl]-2-methylpropanamide
SMILESCc1ccc(Cl)cc1NC(=O)[C@@H](C)N1CCC[C@@H](CNC(=O)C(C)C)C1
InChIInChI=1S/C20H30ClN3O2/c1-13(2)19(25)22-11-16-6-5-9-24(12-16)15(4)20(26)23-18-10-17(21)8-7-14(18)3/h7-8,10,13,15-16H,5-6,9,11-12H2,1-4H3,(H,22,25)(H,23,26)/t15-,16+/m1/s1
InChIKeyPIAUGNUVTPEREL-CVEARBPZSA-N
MW379.93 g/mol
LogP3.46
Rot. Bonds6

About N-[[(3S)-1-[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]methyl]-2-methylpropanamide

N-[[(3S)-1-[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]methyl]-2-methylpropanamide (PubChem CID 100855812) has the molecular formula C20H30ClN3O2 and a molecular weight of 379.93 g/mol. Its IUPAC name is N-[[(3S)-1-[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[(3S)-1-[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]methyl]-2-methylpropanamide
PubChem CID100855812
Molecular FormulaC20H30ClN3O2
Molecular Weight379.93 g/mol
Exact Mass379.20
IUPAC NameN-[[(3S)-1-[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]methyl]-2-methylpropanamide
SMILESCc1ccc(Cl)cc1NC(=O)[C@@H](C)N1CCC[C@@H](CNC(=O)C(C)C)C1
InChIInChI=1S/C20H30ClN3O2/c1-13(2)19(25)22-11-16-6-5-9-24(12-16)15(4)20(26)23-18-10-17(21)8-7-14(18)3/h7-8,10,13,15-16H,5-6,9,11-12H2,1-4H3,(H,22,25)(H,23,26)/t15-,16+/m1/s1
InChIKeyPIAUGNUVTPEREL-CVEARBPZSA-N
XLogP3.46
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.93
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(5-chloro-2-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]propanamide
CID 9275606
(2R)-2-(azepan-1-yl)-N-(5-chloro-2-methylphenyl)propanamide
CID 9249952
(2R)-2-(azocan-1-yl)-N-(5-chloro-2-methylphenyl)propanamide
CID 9460529
N-(2,5-dimethylphenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]propanamide
CID 110880134
2-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 46681683
1-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119908247
(2S)-N-(5-chloro-2-methylphenyl)-2-[methyl-[[(3R)-1-methylpiperidin-3-yl]methyl]amino]propanamide
CID 95349122
N-(5-chloro-2-methylphenyl)-2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]propanamide
CID 24507499
(2S)-N-(5-chloro-2-methylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]propanamide
CID 9442745
N-(3,4-dimethylphenyl)-3-[(2-methylpropanoylamino)methyl]piperidine-1-carboxamide
CID 71840458
(2S)-N-(2,5-difluorophenyl)-2-[(3S)-3-[(sulfamoylamino)methyl]piperidin-1-yl]propanamide
CID 52521152
(2R)-N-(2,5-difluorophenyl)-2-[(3S)-3-[(sulfamoylamino)methyl]piperidin-1-yl]propanamide
CID 52521154

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[(3S)-1-[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]methyl]-2-methylpropanamide (CID 100855812) is N-[[(3S)-1-[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[(3S)-1-[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[(3S)-1-[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]methyl]-2-methylpropanamide is Cc1ccc(Cl)cc1NC(=O)[C@@H](C)N1CCC[C@@H](CNC(=O)C(C)C)C1.
What is the InChIKey of N-[[(3S)-1-[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]methyl]-2-methylpropanamide?
The InChIKey is PIAUGNUVTPEREL-CVEARBPZSA-N. The full InChI is InChI=1S/C20H30ClN3O2/c1-13(2)19(25)22-11-16-6-5-9-24(12-16)15(4)20(26)23-18-10-17(21)8-7-14(18)3/h7-8,10,13,15-16H,5-6,9,11-12H2,1-4H3,(H,22,25)(H,23,26)/t15-,16+/m1/s1.
What are the key properties of N-[[(3S)-1-[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]methyl]-2-methylpropanamide?
N-[[(3S)-1-[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]methyl]-2-methylpropanamide has a molecular weight of 379.93 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]methyl]-2-methylpropanamide is sourced from PubChem (CID 100855812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).