(2R)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-2-[(3-methylimidazol-4-yl)methylamino]pentan-1-one

C17H30N4O2 — CID 124556785

IUPAC(2R)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-2-[(3-methylimidazol-4-yl)methylamino]pentan-1-one
SMILESCC(C)C[C@@H](NCc1cncn1C)C(=O)N1CCC(CO)CC1
InChIInChI=1S/C17H30N4O2/c1-13(2)8-16(19-10-15-9-18-12-20(15)3)17(23)21-6-4-14(11-22)5-7-21/h9,12-14,16,19,22H,4-8,10-11H2,1-3H3/t16-/m1/s1
InChIKeyNLDWJNZIDRHXTH-MRXNPFEDSA-N
MW322.45 g/mol
LogP1.16
Rot. Bonds7

About (2R)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-2-[(3-methylimidazol-4-yl)methylamino]pentan-1-one

(2R)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-2-[(3-methylimidazol-4-yl)methylamino]pentan-1-one (PubChem CID 124556785) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is (2R)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-2-[(3-methylimidazol-4-yl)methylamino]pentan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-2-[(3-methylimidazol-4-yl)methylamino]pentan-1-one
PubChem CID124556785
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Name(2R)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-2-[(3-methylimidazol-4-yl)methylamino]pentan-1-one
SMILESCC(C)C[C@@H](NCc1cncn1C)C(=O)N1CCC(CO)CC1
InChIInChI=1S/C17H30N4O2/c1-13(2)8-16(19-10-15-9-18-12-20(15)3)17(23)21-6-4-14(11-22)5-7-21/h9,12-14,16,19,22H,4-8,10-11H2,1-3H3/t16-/m1/s1
InChIKeyNLDWJNZIDRHXTH-MRXNPFEDSA-N
XLogP1.16
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-2-[(3-methylimidazol-4-yl)methylamino]pentan-1-one with MolForge

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Related Compounds

2-[(2,3-dimethylphenyl)methylamino]-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one
CID 111114902
[1-[(3-methylimidazol-4-yl)methyl]piperidin-4-yl]methanol
CID 66141579
2-[(3-methylimidazol-4-yl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 112690593
(2S)-2-[(3-methylimidazol-4-yl)methylamino]propanoic acid
CID 83193799
2-[(3-methylimidazol-4-yl)methylamino]propan-1-ol
CID 66117228
N-[1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methyl-1H-pyrrole-3-carboxamide
CID 75516650
2-[(3-methylimidazol-4-yl)methylamino]propane-1,3-diol
CID 66117929
3-(ethoxymethyl)-N-[(3-methylimidazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 139004590
1-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-[(2R)-1-methoxypropan-2-yl]urea
CID 95631526
1-butyl-3-[(2S)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-1-oxopentan-2-yl]urea
CID 95353955
N,N-dimethyl-2-[(3-methylimidazol-4-yl)methylamino]propanamide
CID 63002220
(2S)-2-[(3-methylimidazol-4-yl)methylamino]butan-1-ol
CID 104980400

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-2-[(3-methylimidazol-4-yl)methylamino]pentan-1-one?
The IUPAC name of (2R)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-2-[(3-methylimidazol-4-yl)methylamino]pentan-1-one (CID 124556785) is (2R)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-2-[(3-methylimidazol-4-yl)methylamino]pentan-1-one.
What is the SMILES notation for (2R)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-2-[(3-methylimidazol-4-yl)methylamino]pentan-1-one?
The canonical SMILES for (2R)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-2-[(3-methylimidazol-4-yl)methylamino]pentan-1-one is CC(C)C[C@@H](NCc1cncn1C)C(=O)N1CCC(CO)CC1.
What is the InChIKey of (2R)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-2-[(3-methylimidazol-4-yl)methylamino]pentan-1-one?
The InChIKey is NLDWJNZIDRHXTH-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-13(2)8-16(19-10-15-9-18-12-20(15)3)17(23)21-6-4-14(11-22)5-7-21/h9,12-14,16,19,22H,4-8,10-11H2,1-3H3/t16-/m1/s1.
What are the key properties of (2R)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-2-[(3-methylimidazol-4-yl)methylamino]pentan-1-one?
(2R)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-2-[(3-methylimidazol-4-yl)methylamino]pentan-1-one has a molecular weight of 322.45 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methyl-2-[(3-methylimidazol-4-yl)methylamino]pentan-1-one is sourced from PubChem (CID 124556785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).