N,N-dimethyl-1-[4-[1-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]phenyl]methanamine;formic acid

C22H31N3O4 — CID 154914569

IUPACN,N-dimethyl-1-[4-[1-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]phenyl]methanamine;formic acid
SMILESCc1ccc(CN2CCCC2c2ccc(CN(C)C)cc2)nc1.O=CO.O=CO
InChIInChI=1S/C20H27N3.2CH2O2/c1-16-6-11-19(21-13-16)15-23-12-4-5-20(23)18-9-7-17(8-10-18)14-22(2)3;2*2-1-3/h6-11,13,20H,4-5,12,14-15H2,1-3H3;2*1H,(H,2,3)
InChIKeyVAVQSNCTKFLKAH-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.19
Rot. Bonds5

About N,N-dimethyl-1-[4-[1-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]phenyl]methanamine;formic acid

N,N-dimethyl-1-[4-[1-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]phenyl]methanamine;formic acid (PubChem CID 154914569) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-[1-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]phenyl]methanamine;formic acid.

Molecular Properties

Compound NameN,N-dimethyl-1-[4-[1-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]phenyl]methanamine;formic acid
PubChem CID154914569
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC NameN,N-dimethyl-1-[4-[1-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]phenyl]methanamine;formic acid
SMILESCc1ccc(CN2CCCC2c2ccc(CN(C)C)cc2)nc1.O=CO.O=CO
InChIInChI=1S/C20H27N3.2CH2O2/c1-16-6-11-19(21-13-16)15-23-12-4-5-20(23)18-9-7-17(8-10-18)14-22(2)3;2*2-1-3/h6-11,13,20H,4-5,12,14-15H2,1-3H3;2*1H,(H,2,3)
InChIKeyVAVQSNCTKFLKAH-UHFFFAOYSA-N
XLogP3.19
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-1-[4-[(2S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-2-yl]phenyl]methanamine
CID 95896839
5-[[2-(4-methylphenyl)piperidin-1-yl]methyl]pyrazine-2-carboxylic acid
CID 136575201
cyclopropyl-[4-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]piperidin-1-yl]methanone;formic acid
CID 154915737
N,N-dimethyl-1-[4-[1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]phenyl]methanamine
CID 77080810
5-[[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methyl]-N,N-dimethylfuran-2-carboxamide
CID 56895270
2-[(2S)-1-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydro-1H-benzimidazole
CID 129338470
[1-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]methanamine
CID 115311630
1-[4-[1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-2-yl]phenyl]-N,N-dimethylmethanamine;formic acid
CID 154913646
1-[4-[[(2R)-2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 95724830
[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 70706627
N,N-dimethyl-1-[4-[(2R)-1-methylsulfonylpiperidin-2-yl]phenyl]methanamine
CID 95729302
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[2-[4-[(dimethylamino)methyl]phenyl]pyrrolidin-1-yl]propan-1-one;formic acid
CID 154914648

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[4-[1-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]phenyl]methanamine;formic acid?
The IUPAC name of N,N-dimethyl-1-[4-[1-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]phenyl]methanamine;formic acid (CID 154914569) is N,N-dimethyl-1-[4-[1-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]phenyl]methanamine;formic acid.
What is the SMILES notation for N,N-dimethyl-1-[4-[1-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]phenyl]methanamine;formic acid?
The canonical SMILES for N,N-dimethyl-1-[4-[1-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]phenyl]methanamine;formic acid is Cc1ccc(CN2CCCC2c2ccc(CN(C)C)cc2)nc1.O=CO.O=CO.
What is the InChIKey of N,N-dimethyl-1-[4-[1-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]phenyl]methanamine;formic acid?
The InChIKey is VAVQSNCTKFLKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3.2CH2O2/c1-16-6-11-19(21-13-16)15-23-12-4-5-20(23)18-9-7-17(8-10-18)14-22(2)3;2*2-1-3/h6-11,13,20H,4-5,12,14-15H2,1-3H3;2*1H,(H,2,3).
What are the key properties of N,N-dimethyl-1-[4-[1-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]phenyl]methanamine;formic acid?
N,N-dimethyl-1-[4-[1-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]phenyl]methanamine;formic acid has a molecular weight of 401.51 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[4-[1-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]phenyl]methanamine;formic acid is sourced from PubChem (CID 154914569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).