(2S)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide

C18H30N4O2 — CID 99829812

IUPAC(2S)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide
SMILESCC(C)C[C@]1(CO)CCCN1C(=O)NCc1cccnc1N(C)C
InChIInChI=1S/C18H30N4O2/c1-14(2)11-18(13-23)8-6-10-22(18)17(24)20-12-15-7-5-9-19-16(15)21(3)4/h5,7,9,14,23H,6,8,10-13H2,1-4H3,(H,20,24)/t18-/m0/s1
InChIKeyVEGBAYRLCPVKTB-SFHVURJKSA-N
MW334.46 g/mol
LogP2.23
Rot. Bonds6

About (2S)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide

(2S)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide (PubChem CID 99829812) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is (2S)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide
PubChem CID99829812
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name(2S)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide
SMILESCC(C)C[C@]1(CO)CCCN1C(=O)NCc1cccnc1N(C)C
InChIInChI=1S/C18H30N4O2/c1-14(2)11-18(13-23)8-6-10-22(18)17(24)20-12-15-7-5-9-19-16(15)21(3)4/h5,7,9,14,23H,6,8,10-13H2,1-4H3,(H,20,24)/t18-/m0/s1
InChIKeyVEGBAYRLCPVKTB-SFHVURJKSA-N
XLogP2.23
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(2R)-1-hydroxypropan-2-yl]urea
CID 94029130
[(2R)-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidin-1-yl]-(2-methylpyrimidin-4-yl)methanone
CID 124848445
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-[(2R)-1-morpholin-4-ylpropan-2-yl]urea
CID 94029349
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-phenoxypropanamide
CID 45243997
(2R)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 95598584
(2S)-2-(hydroxymethyl)-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-2-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 124853980
2-amino-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-phenylacetamide
CID 119850323
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-3,3-diphenylpropanamide
CID 55692566
3-amino-N-[[2-(dimethylamino)-3-pyridinyl]methyl]butanamide;dihydrochloride
CID 119850372
(2R)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-ethoxypropanamide
CID 94775944
(2R)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-[(2-methylimidazol-1-yl)methyl]pyrrolidine-1-carboxamide
CID 124608611
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-5,5-dimethyl-2,4-dihydro-1H-3-benzazepine-3-carboxamide
CID 136552974

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide (CID 99829812) is (2S)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide is CC(C)C[C@]1(CO)CCCN1C(=O)NCc1cccnc1N(C)C.
What is the InChIKey of (2S)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide?
The InChIKey is VEGBAYRLCPVKTB-SFHVURJKSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-14(2)11-18(13-23)8-6-10-22(18)17(24)20-12-15-7-5-9-19-16(15)21(3)4/h5,7,9,14,23H,6,8,10-13H2,1-4H3,(H,20,24)/t18-/m0/s1.
What are the key properties of (2S)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide?
(2S)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide has a molecular weight of 334.46 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]-2-(hydroxymethyl)-2-(2-methylpropyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 99829812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).