N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carboxamide

C18H32N4O2 — CID 91922798

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCOCCn1c(C)cc(C(=O)N[C@@H]2CN(C)C[C@H]2CN(C)C)c1C
InChIInChI=1S/C18H32N4O2/c1-13-9-16(14(2)22(13)7-8-24-6)18(23)19-17-12-21(5)11-15(17)10-20(3)4/h9,15,17H,7-8,10-12H2,1-6H3,(H,19,23)/t15-,17-/m1/s1
InChIKeyASSMOPFXPJEGON-NVXWUHKLSA-N
MW336.48 g/mol
LogP0.97
Rot. Bonds7

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carboxamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 91922798) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carboxamide
PubChem CID91922798
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCOCCn1c(C)cc(C(=O)N[C@@H]2CN(C)C[C@H]2CN(C)C)c1C
InChIInChI=1S/C18H32N4O2/c1-13-9-16(14(2)22(13)7-8-24-6)18(23)19-17-12-21(5)11-15(17)10-20(3)4/h9,15,17H,7-8,10-12H2,1-6H3,(H,19,23)/t15-,17-/m1/s1
InChIKeyASSMOPFXPJEGON-NVXWUHKLSA-N
XLogP0.97
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carboxamide (CID 91922798) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carboxamide is COCCn1c(C)cc(C(=O)N[C@@H]2CN(C)C[C@H]2CN(C)C)c1C.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is ASSMOPFXPJEGON-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-13-9-16(14(2)22(13)7-8-24-6)18(23)19-17-12-21(5)11-15(17)10-20(3)4/h9,15,17H,7-8,10-12H2,1-6H3,(H,19,23)/t15-,17-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carboxamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 336.48 g/mol, XLogP of 0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-1-(2-methoxyethyl)-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 91922798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).