1-benzyl-3-[[methyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]pyrrolidin-3-ol

C19H24N4O3 — CID 133497056

IUPAC1-benzyl-3-[[methyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]pyrrolidin-3-ol
SMILESCc1cc(N(C)CC2(O)CCN(Cc3ccccc3)C2)ncc1[N+](=O)[O-]
InChIInChI=1S/C19H24N4O3/c1-15-10-18(20-11-17(15)23(25)26)21(2)13-19(24)8-9-22(14-19)12-16-6-4-3-5-7-16/h3-7,10-11,24H,8-9,12-14H2,1-2H3
InChIKeyWBCNQUMEMLZYLC-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.37
Rot. Bonds6

About 1-benzyl-3-[[methyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]pyrrolidin-3-ol

1-benzyl-3-[[methyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]pyrrolidin-3-ol (PubChem CID 133497056) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-benzyl-3-[[methyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-benzyl-3-[[methyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]pyrrolidin-3-ol
PubChem CID133497056
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name1-benzyl-3-[[methyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]pyrrolidin-3-ol
SMILESCc1cc(N(C)CC2(O)CCN(Cc3ccccc3)C2)ncc1[N+](=O)[O-]
InChIInChI=1S/C19H24N4O3/c1-15-10-18(20-11-17(15)23(25)26)21(2)13-19(24)8-9-22(14-19)12-16-6-4-3-5-7-16/h3-7,10-11,24H,8-9,12-14H2,1-2H3
InChIKeyWBCNQUMEMLZYLC-UHFFFAOYSA-N
XLogP2.37
TPSA82.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[[methyl-(6-nitroquinolin-2-yl)amino]methyl]pyrrolidin-3-ol
CID 133497066
4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-nitrobenzonitrile
CID 133496965
4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2-methyl-1H-pyrimidin-6-one
CID 138038007
1-benzyl-3-[[(4,5-dimethylpyrimidin-2-yl)-methylamino]methyl]pyrrolidin-3-ol
CID 133497177
1-benzyl-3-[[methyl-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]pyrrolidin-3-ol
CID 133497094
1-benzyl-3-[[methyl-[6-(2-methylimidazol-1-yl)pyrazin-2-yl]amino]methyl]pyrrolidin-3-ol
CID 133497001
1-benzyl-3-[[(6-chloro-2-cyclopropylpyrimidin-4-yl)-methylamino]methyl]pyrrolidin-3-ol
CID 133497154
1-benzyl-3-[[methyl-(2-methylfuro[3,2-c]pyridin-4-yl)amino]methyl]pyrrolidin-3-ol
CID 133497039
6-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-3-chloropyridine-2-carbonitrile
CID 133497042
(3S)-1-benzyl-3-[[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]methyl]pyrrolidin-3-ol
CID 124620280
4-[(1-benzyl-3-hydroxypyrrolidin-3-yl)methyl-methylamino]-2,6-dimethylpyridine-3-carbonitrile
CID 133497000
1-benzyl-3-[[methyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]pyrrolidin-3-ol
CID 133497002

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[methyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-benzyl-3-[[methyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]pyrrolidin-3-ol (CID 133497056) is 1-benzyl-3-[[methyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-benzyl-3-[[methyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-benzyl-3-[[methyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]pyrrolidin-3-ol is Cc1cc(N(C)CC2(O)CCN(Cc3ccccc3)C2)ncc1[N+](=O)[O-].
What is the InChIKey of 1-benzyl-3-[[methyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]pyrrolidin-3-ol?
The InChIKey is WBCNQUMEMLZYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-15-10-18(20-11-17(15)23(25)26)21(2)13-19(24)8-9-22(14-19)12-16-6-4-3-5-7-16/h3-7,10-11,24H,8-9,12-14H2,1-2H3.
What are the key properties of 1-benzyl-3-[[methyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]pyrrolidin-3-ol?
1-benzyl-3-[[methyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]pyrrolidin-3-ol has a molecular weight of 356.43 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[methyl-(4-methyl-5-nitro-2-pyridinyl)amino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 133497056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).