4-(2,4-dimethylphenyl)-N-[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide

C20H32N4O — CID 126435165

IUPAC4-(2,4-dimethylphenyl)-N-[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide
SMILESCc1ccc(N2CCN(C(=O)NC[C@]3(C)CCN(C)C3)CC2)c(C)c1
InChIInChI=1S/C20H32N4O/c1-16-5-6-18(17(2)13-16)23-9-11-24(12-10-23)19(25)21-14-20(3)7-8-22(4)15-20/h5-6,13H,7-12,14-15H2,1-4H3,(H,21,25)/t20-/m0/s1
InChIKeyQOARLYXYVNJRNF-FQEVSTJZSA-N
MW344.50 g/mol
LogP2.48
Rot. Bonds3

About 4-(2,4-dimethylphenyl)-N-[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide

4-(2,4-dimethylphenyl)-N-[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide (PubChem CID 126435165) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-N-[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-N-[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide
PubChem CID126435165
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name4-(2,4-dimethylphenyl)-N-[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide
SMILESCc1ccc(N2CCN(C(=O)NC[C@]3(C)CCN(C)C3)CC2)c(C)c1
InChIInChI=1S/C20H32N4O/c1-16-5-6-18(17(2)13-16)23-9-11-24(12-10-23)19(25)21-14-20(3)7-8-22(4)15-20/h5-6,13H,7-12,14-15H2,1-4H3,(H,21,25)/t20-/m0/s1
InChIKeyQOARLYXYVNJRNF-FQEVSTJZSA-N
XLogP2.48
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,4-dimethylphenyl)-N-[[(3R)-1,3-dimethylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide
CID 126435166
4-(2,4-dimethylphenyl)-N-ethylpiperazine-1-carboxamide
CID 3746757
N-[[(3R)-1,3-dimethylpyrrolidin-3-yl]methyl]-4-[(2-methylphenyl)methyl]piperazine-1-carboxamide
CID 126450581
4-(2,4-dimethylphenyl)-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106748
4-(2,4-dimethylphenyl)-N-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 113108721
N-[(2-chlorophenyl)methyl]-4-(2,4-dimethylphenyl)piperazine-1-carboxamide
CID 113107799
N-cyclopropyl-4-(2,4-dimethylphenyl)piperazine-1-carboxamide
CID 113075398
2-amino-1-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanone
CID 4741095
4-(2,4-dimethylphenyl)-N-(3-iodophenyl)piperazine-1-carboxamide
CID 3768941
4-cyano-N-[[(3R)-1,3-dimethylpyrrolidin-3-yl]methyl]-4-phenylpiperidine-1-carboxamide
CID 126451846
4-(2,5-dimethylphenyl)-N-(2-methylpropyl)piperazine-1-carboxamide
CID 113104070
N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-3-oxo-4-(2-phenylethyl)piperazine-1-carboxamide
CID 119060645

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-N-[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2,4-dimethylphenyl)-N-[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide (CID 126435165) is 4-(2,4-dimethylphenyl)-N-[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-N-[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2,4-dimethylphenyl)-N-[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide is Cc1ccc(N2CCN(C(=O)NC[C@]3(C)CCN(C)C3)CC2)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-N-[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide?
The InChIKey is QOARLYXYVNJRNF-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H32N4O/c1-16-5-6-18(17(2)13-16)23-9-11-24(12-10-23)19(25)21-14-20(3)7-8-22(4)15-20/h5-6,13H,7-12,14-15H2,1-4H3,(H,21,25)/t20-/m0/s1.
What are the key properties of 4-(2,4-dimethylphenyl)-N-[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide?
4-(2,4-dimethylphenyl)-N-[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide has a molecular weight of 344.50 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-N-[[(3S)-1,3-dimethylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 126435165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).