N-[[(3S,4R)-3-(dimethylamino)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide

C17H30N4O2 — CID 91920961

IUPACN-[[(3S,4R)-3-(dimethylamino)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1CCN(Cc2cccn2C)C[C@H]1N(C)C
InChIInChI=1S/C17H30N4O2/c1-19(2)16-12-21(11-15-6-5-8-20(15)3)9-7-14(16)10-18-17(22)13-23-4/h5-6,8,14,16H,7,9-13H2,1-4H3,(H,18,22)/t14-,16-/m1/s1
InChIKeyZJKIHPUJHGIPBM-GDBMZVCRSA-N
MW322.45 g/mol
LogP0.54
Rot. Bonds7

About N-[[(3S,4R)-3-(dimethylamino)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide

N-[[(3S,4R)-3-(dimethylamino)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide (PubChem CID 91920961) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is N-[[(3S,4R)-3-(dimethylamino)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[(3S,4R)-3-(dimethylamino)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide
PubChem CID91920961
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC NameN-[[(3S,4R)-3-(dimethylamino)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1CCN(Cc2cccn2C)C[C@H]1N(C)C
InChIInChI=1S/C17H30N4O2/c1-19(2)16-12-21(11-15-6-5-8-20(15)3)9-7-14(16)10-18-17(22)13-23-4/h5-6,8,14,16H,7,9-13H2,1-4H3,(H,18,22)/t14-,16-/m1/s1
InChIKeyZJKIHPUJHGIPBM-GDBMZVCRSA-N
XLogP0.54
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R)-3-(dimethylamino)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide?
The IUPAC name of N-[[(3S,4R)-3-(dimethylamino)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide (CID 91920961) is N-[[(3S,4R)-3-(dimethylamino)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[[(3S,4R)-3-(dimethylamino)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[(3S,4R)-3-(dimethylamino)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide is COCC(=O)NC[C@H]1CCN(Cc2cccn2C)C[C@H]1N(C)C.
What is the InChIKey of N-[[(3S,4R)-3-(dimethylamino)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide?
The InChIKey is ZJKIHPUJHGIPBM-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-19(2)16-12-21(11-15-6-5-8-20(15)3)9-7-14(16)10-18-17(22)13-23-4/h5-6,8,14,16H,7,9-13H2,1-4H3,(H,18,22)/t14-,16-/m1/s1.
What are the key properties of N-[[(3S,4R)-3-(dimethylamino)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide?
N-[[(3S,4R)-3-(dimethylamino)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide has a molecular weight of 322.45 g/mol, XLogP of 0.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4R)-3-(dimethylamino)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 91920961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).