N-[(2S)-2-aminopropyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide

C24H34ClN5O2 — CID 44608538

IUPACN-[(2S)-2-aminopropyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
SMILESCc1cc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc(C)c1C(=O)NC[C@H](C)N
InChIInChI=1S/C24H34ClN5O2/c1-16-11-21(12-17(2)22(16)23(31)27-13-18(3)26)32-10-4-5-19-6-8-30(9-7-19)24-28-14-20(25)15-29-24/h11-12,14-15,18-19H,4-10,13,26H2,1-3H3,(H,27,31)/t18-/m0/s1
InChIKeyNSKPQESLWRWPCO-SFHVURJKSA-N
MW460.02 g/mol
LogP3.90
Rot. Bonds9

About N-[(2S)-2-aminopropyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide

N-[(2S)-2-aminopropyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide (PubChem CID 44608538) has the molecular formula C24H34ClN5O2 and a molecular weight of 460.02 g/mol. Its IUPAC name is N-[(2S)-2-aminopropyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide.

Molecular Properties

Compound NameN-[(2S)-2-aminopropyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
PubChem CID44608538
Molecular FormulaC24H34ClN5O2
Molecular Weight460.02 g/mol
Exact Mass459.24
IUPAC NameN-[(2S)-2-aminopropyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
SMILESCc1cc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc(C)c1C(=O)NC[C@H](C)N
InChIInChI=1S/C24H34ClN5O2/c1-16-11-21(12-17(2)22(16)23(31)27-13-18(3)26)32-10-4-5-19-6-8-30(9-7-19)24-28-14-20(25)15-29-24/h11-12,14-15,18-19H,4-10,13,26H2,1-3H3,(H,27,31)/t18-/m0/s1
InChIKeyNSKPQESLWRWPCO-SFHVURJKSA-N
XLogP3.90
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.02
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-3-amino-2-hydroxypropyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 66982967
N-(4-aminobutyl)-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 44608218
N-[(2R)-4-aminobutan-2-yl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 44610434
N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 44608063
4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide
CID 44608061
4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethyl-N-pyrrolidin-3-ylbenzamide
CID 66982844
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanone
CID 67389130
4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-N-[(2R)-2,3-dihydroxypropyl]-2-methylbenzamide
CID 66983171
N-(2-aminoethyl)-2,6-dimethyl-4-[3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
CID 44608374
[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanamine
CID 70929204
[[(2S)-4-aminobutan-2-yl]amino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol
CID 70929224
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol
CID 70929140

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-aminopropyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide?
The IUPAC name of N-[(2S)-2-aminopropyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide (CID 44608538) is N-[(2S)-2-aminopropyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide.
What is the SMILES notation for N-[(2S)-2-aminopropyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide?
The canonical SMILES for N-[(2S)-2-aminopropyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide is Cc1cc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc(C)c1C(=O)NC[C@H](C)N.
What is the InChIKey of N-[(2S)-2-aminopropyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide?
The InChIKey is NSKPQESLWRWPCO-SFHVURJKSA-N. The full InChI is InChI=1S/C24H34ClN5O2/c1-16-11-21(12-17(2)22(16)23(31)27-13-18(3)26)32-10-4-5-19-6-8-30(9-7-19)24-28-14-20(25)15-29-24/h11-12,14-15,18-19H,4-10,13,26H2,1-3H3,(H,27,31)/t18-/m0/s1.
What are the key properties of N-[(2S)-2-aminopropyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide?
N-[(2S)-2-aminopropyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide has a molecular weight of 460.02 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-aminopropyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide is sourced from PubChem (CID 44608538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).