(3S)-N-[1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-N-methyl-3-(methylamino)pyrrolidine-1-carboxamide

C19H36N4O — CID 58689248

IUPAC(3S)-N-[1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-N-methyl-3-(methylamino)pyrrolidine-1-carboxamide
SMILESCN[C@H]1CCN(C(=O)N(C)C2CCN(C3CCC(C)(C)CC3)C2)C1
InChIInChI=1S/C19H36N4O/c1-19(2)9-5-16(6-10-19)22-12-8-17(14-22)21(4)18(24)23-11-7-15(13-23)20-3/h15-17,20H,5-14H2,1-4H3/t15-,17?/m0/s1
InChIKeyVNEINMLBYIVYDZ-MYJWUSKBSA-N
MW336.52 g/mol
LogP2.38
Rot. Bonds3

About (3S)-N-[1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-N-methyl-3-(methylamino)pyrrolidine-1-carboxamide

(3S)-N-[1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-N-methyl-3-(methylamino)pyrrolidine-1-carboxamide (PubChem CID 58689248) has the molecular formula C19H36N4O and a molecular weight of 336.52 g/mol. Its IUPAC name is (3S)-N-[1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-N-methyl-3-(methylamino)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-N-methyl-3-(methylamino)pyrrolidine-1-carboxamide
PubChem CID58689248
Molecular FormulaC19H36N4O
Molecular Weight336.52 g/mol
Exact Mass336.29
IUPAC Name(3S)-N-[1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-N-methyl-3-(methylamino)pyrrolidine-1-carboxamide
SMILESCN[C@H]1CCN(C(=O)N(C)C2CCN(C3CCC(C)(C)CC3)C2)C1
InChIInChI=1S/C19H36N4O/c1-19(2)9-5-16(6-10-19)22-12-8-17(14-22)21(4)18(24)23-11-7-15(13-23)20-3/h15-17,20H,5-14H2,1-4H3/t15-,17?/m0/s1
InChIKeyVNEINMLBYIVYDZ-MYJWUSKBSA-N
XLogP2.38
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-N-methyl-3-(methylamino)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-N-methyl-3-(methylamino)pyrrolidine-1-carboxamide (CID 58689248) is (3S)-N-[1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-N-methyl-3-(methylamino)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-N-methyl-3-(methylamino)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-N-methyl-3-(methylamino)pyrrolidine-1-carboxamide is CN[C@H]1CCN(C(=O)N(C)C2CCN(C3CCC(C)(C)CC3)C2)C1.
What is the InChIKey of (3S)-N-[1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-N-methyl-3-(methylamino)pyrrolidine-1-carboxamide?
The InChIKey is VNEINMLBYIVYDZ-MYJWUSKBSA-N. The full InChI is InChI=1S/C19H36N4O/c1-19(2)9-5-16(6-10-19)22-12-8-17(14-22)21(4)18(24)23-11-7-15(13-23)20-3/h15-17,20H,5-14H2,1-4H3/t15-,17?/m0/s1.
What are the key properties of (3S)-N-[1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-N-methyl-3-(methylamino)pyrrolidine-1-carboxamide?
(3S)-N-[1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-N-methyl-3-(methylamino)pyrrolidine-1-carboxamide has a molecular weight of 336.52 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-N-methyl-3-(methylamino)pyrrolidine-1-carboxamide is sourced from PubChem (CID 58689248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).