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

C25H36ClN5O2 — CID 44608218

IUPACN-(4-aminobutyl)-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
SMILESCc1cc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc(C)c1C(=O)NCCCCN
InChIInChI=1S/C25H36ClN5O2/c1-18-14-22(15-19(2)23(18)24(32)28-10-4-3-9-27)33-13-5-6-20-7-11-31(12-8-20)25-29-16-21(26)17-30-25/h14-17,20H,3-13,27H2,1-2H3,(H,28,32)
InChIKeyJVVVQGSFAVJFGO-UHFFFAOYSA-N
MW474.05 g/mol
LogP4.29
Rot. Bonds11

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

N-(4-aminobutyl)-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide (PubChem CID 44608218) has the molecular formula C25H36ClN5O2 and a molecular weight of 474.05 g/mol. Its IUPAC name is N-(4-aminobutyl)-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
PubChem CID44608218
Molecular FormulaC25H36ClN5O2
Molecular Weight474.05 g/mol
Exact Mass473.26
IUPAC NameN-(4-aminobutyl)-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
SMILESCc1cc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)cc(C)c1C(=O)NCCCCN
InChIInChI=1S/C25H36ClN5O2/c1-18-14-22(15-19(2)23(18)24(32)28-10-4-3-9-27)33-13-5-6-20-7-11-31(12-8-20)25-29-16-21(26)17-30-25/h14-17,20H,3-13,27H2,1-2H3,(H,28,32)
InChIKeyJVVVQGSFAVJFGO-UHFFFAOYSA-N
XLogP4.29
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.05
LogP ≤ 54.29
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-[2-(azetidin-3-yl)ethyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 44608063
N-[(2S)-3-amino-2-hydroxypropyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 66982967
N-[(2S)-2-aminopropyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 44608538
N-[(2R)-4-aminobutan-2-yl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 44610434
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-dimethyl-N-pyrrolidin-3-ylbenzamide
CID 66982844
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-dimethylphenyl]methanamine
CID 70929204
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanone
CID 67389130
[[(2S)-4-aminobutan-2-yl]amino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol
CID 70929224
[2-(azetidin-3-yl)ethylamino]-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanol
CID 70929230
4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 44610271

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide?
The IUPAC name of N-(4-aminobutyl)-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide (CID 44608218) is N-(4-aminobutyl)-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide.
What is the SMILES notation for N-(4-aminobutyl)-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide?
The canonical SMILES for N-(4-aminobutyl)-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)NCCCCN.
What is the InChIKey of N-(4-aminobutyl)-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide?
The InChIKey is JVVVQGSFAVJFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN5O2/c1-18-14-22(15-19(2)23(18)24(32)28-10-4-3-9-27)33-13-5-6-20-7-11-31(12-8-20)25-29-16-21(26)17-30-25/h14-17,20H,3-13,27H2,1-2H3,(H,28,32).
What are the key properties of N-(4-aminobutyl)-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide?
N-(4-aminobutyl)-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide has a molecular weight of 474.05 g/mol, XLogP of 4.29, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide is sourced from PubChem (CID 44608218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).