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

C19H34N4O2 — CID 91922797

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCOCCCn1c(C)cc(C(=O)N[C@@H]2CN(C)C[C@H]2CN(C)C)c1C
InChIInChI=1S/C19H34N4O2/c1-14-10-17(15(2)23(14)8-7-9-25-6)19(24)20-18-13-22(5)12-16(18)11-21(3)4/h10,16,18H,7-9,11-13H2,1-6H3,(H,20,24)/t16-,18-/m1/s1
InChIKeyNHFCKXXRGLWHDV-SJLPKXTDSA-N
MW350.51 g/mol
LogP1.36
Rot. Bonds8

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

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 91922797) has the molecular formula C19H34N4O2 and a molecular weight of 350.51 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carboxamide
PubChem CID91922797
Molecular FormulaC19H34N4O2
Molecular Weight350.51 g/mol
Exact Mass350.27
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCOCCCn1c(C)cc(C(=O)N[C@@H]2CN(C)C[C@H]2CN(C)C)c1C
InChIInChI=1S/C19H34N4O2/c1-14-10-17(15(2)23(14)8-7-9-25-6)19(24)20-18-13-22(5)12-16(18)11-21(3)4/h10,16,18H,7-9,11-13H2,1-6H3,(H,20,24)/t16-,18-/m1/s1
InChIKeyNHFCKXXRGLWHDV-SJLPKXTDSA-N
XLogP1.36
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carboxamide (CID 91922797) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carboxamide is COCCCn1c(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-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is NHFCKXXRGLWHDV-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H34N4O2/c1-14-10-17(15(2)23(14)8-7-9-25-6)19(24)20-18-13-22(5)12-16(18)11-21(3)4/h10,16,18H,7-9,11-13H2,1-6H3,(H,20,24)/t16-,18-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carboxamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-1-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 350.51 g/mol, XLogP of 1.36, 8 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-(3-methoxypropyl)-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 91922797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).