2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-4-propylcyclohexane-1-carboxylic acid

C17H32N2O2 — CID 79311839

IUPAC2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C(=O)O)C(N(C)CC2CCCN2C)C1
InChIInChI=1S/C17H32N2O2/c1-4-6-13-8-9-15(17(20)21)16(11-13)19(3)12-14-7-5-10-18(14)2/h13-16H,4-12H2,1-3H3,(H,20,21)
InChIKeyAVEQLTJXNBLTMQ-UHFFFAOYSA-N
MW296.45 g/mol
LogP2.68
Rot. Bonds6

About 2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-4-propylcyclohexane-1-carboxylic acid

2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-4-propylcyclohexane-1-carboxylic acid (PubChem CID 79311839) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is 2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-4-propylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-4-propylcyclohexane-1-carboxylic acid
PubChem CID79311839
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Name2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C(=O)O)C(N(C)CC2CCCN2C)C1
InChIInChI=1S/C17H32N2O2/c1-4-6-13-8-9-15(17(20)21)16(11-13)19(3)12-14-7-5-10-18(14)2/h13-16H,4-12H2,1-3H3,(H,20,21)
InChIKeyAVEQLTJXNBLTMQ-UHFFFAOYSA-N
XLogP2.68
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]cyclohexane-1-carboxylic acid
CID 79318444
1-N,2-N-dimethyl-2-N-[(1-methylpyrrolidin-2-yl)methyl]-4-propylcyclohexane-1,2-diamine
CID 79314207
2-[2-(dimethylamino)ethyl-methylamino]-4-propylcyclohexane-1-carboxylic acid
CID 63725690
2-[cycloheptyl(methyl)amino]-4-propylcyclohexane-1-carboxylic acid
CID 63069511
2-[cyclopropylmethyl(methyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 63068292
4-methyl-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]cyclohexane-1-carboxylic acid
CID 55172406
2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-2-oxoacetic acid
CID 79315922
2-N,4-dimethyl-2-N-[(1-methylpyrrolidin-2-yl)methyl]-1-N-propylcyclohexane-1,2-diamine
CID 79313888
N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]furan-2-carboxamide
CID 79313317
2-(3-methylpiperidin-1-yl)-4-propylcyclohexane-1-carboxylic acid
CID 63069621
4-methyl-1-[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]piperidine-2-carboxylic acid
CID 114425707
4,4-dimethyl-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]cyclohexan-1-ol
CID 79315635

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-4-propylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-4-propylcyclohexane-1-carboxylic acid (CID 79311839) is 2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-4-propylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-4-propylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-4-propylcyclohexane-1-carboxylic acid is CCCC1CCC(C(=O)O)C(N(C)CC2CCCN2C)C1.
What is the InChIKey of 2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-4-propylcyclohexane-1-carboxylic acid?
The InChIKey is AVEQLTJXNBLTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-4-6-13-8-9-15(17(20)21)16(11-13)19(3)12-14-7-5-10-18(14)2/h13-16H,4-12H2,1-3H3,(H,20,21).
What are the key properties of 2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-4-propylcyclohexane-1-carboxylic acid?
2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-4-propylcyclohexane-1-carboxylic acid has a molecular weight of 296.45 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-4-propylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 79311839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).