1-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-2-(3-methylphenyl)ethanone

C20H33N3O — CID 45200302

IUPAC1-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2CCCC(N(C)CCCN(C)C)C2)c1
InChIInChI=1S/C20H33N3O/c1-17-8-5-9-18(14-17)15-20(24)23-13-6-10-19(16-23)22(4)12-7-11-21(2)3/h5,8-9,14,19H,6-7,10-13,15-16H2,1-4H3
InChIKeyYTGSCERLFQYQOH-UHFFFAOYSA-N
MW331.50 g/mol
LogP2.41
Rot. Bonds7

About 1-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-2-(3-methylphenyl)ethanone

1-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-2-(3-methylphenyl)ethanone (PubChem CID 45200302) has the molecular formula C20H33N3O and a molecular weight of 331.50 g/mol. Its IUPAC name is 1-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-2-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-2-(3-methylphenyl)ethanone
PubChem CID45200302
Molecular FormulaC20H33N3O
Molecular Weight331.50 g/mol
Exact Mass331.26
IUPAC Name1-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2CCCC(N(C)CCCN(C)C)C2)c1
InChIInChI=1S/C20H33N3O/c1-17-8-5-9-18(14-17)15-20(24)23-13-6-10-19(16-23)22(4)12-7-11-21(2)3/h5,8-9,14,19H,6-7,10-13,15-16H2,1-4H3
InChIKeyYTGSCERLFQYQOH-UHFFFAOYSA-N
XLogP2.41
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-Diethyl-2-phenylacetamide
CID 17076
Sameridine
CID 65996
Brl-52656
CID 9865223
(4-Benzhydrylpiperazin-1-yl)(cyclohexyl)methanone
CID 994313
Methyl-AP-237
CID 6447699
2-Amino-3-phenyl-1-(piperidin-1-yl)propan-1-one hydrochloride
CID 24761491
1-(4-Ethylpiperazin-1-yl)-2-phenylethanone
CID 3328378
1-[(4-Trifluoromethylphenyl)acetyl]-2-(1-pyrrolidinylmethyl)piperidine
CID 14810960
N-cyclohexyl-N-ethyl-3-phenylpropanamide
CID 670110
1-(4-Ethylpiperazin-1-yl)-2-(4-methylphenyl)ethanone
CID 4438911
2-(3-Methylphenyl)-1-pyrrolidin-1-ylethanone
CID 6465185
2-(3-methylphenyl)-N-[2-(1-piperidinyl)ethyl]acetamide
CID 6465738

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-2-(3-methylphenyl)ethanone?
The IUPAC name of 1-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-2-(3-methylphenyl)ethanone (CID 45200302) is 1-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-2-(3-methylphenyl)ethanone.
What is the SMILES notation for 1-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-2-(3-methylphenyl)ethanone?
The canonical SMILES for 1-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-2-(3-methylphenyl)ethanone is Cc1cccc(CC(=O)N2CCCC(N(C)CCCN(C)C)C2)c1.
What is the InChIKey of 1-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-2-(3-methylphenyl)ethanone?
The InChIKey is YTGSCERLFQYQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O/c1-17-8-5-9-18(14-17)15-20(24)23-13-6-10-19(16-23)22(4)12-7-11-21(2)3/h5,8-9,14,19H,6-7,10-13,15-16H2,1-4H3.
What are the key properties of 1-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-2-(3-methylphenyl)ethanone?
1-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-2-(3-methylphenyl)ethanone has a molecular weight of 331.50 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(dimethylamino)propyl-methylamino]piperidin-1-yl]-2-(3-methylphenyl)ethanone is sourced from PubChem (CID 45200302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).