(3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

C18H33N5O — CID 28955437

IUPAC(3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
SMILESCCCCc1ncc(CN2CC[C@@H](N3CCN(C)CC3)[C@H](O)C2)[nH]1
InChIInChI=1S/C18H33N5O/c1-3-4-5-18-19-12-15(20-18)13-22-7-6-16(17(24)14-22)23-10-8-21(2)9-11-23/h12,16-17,24H,3-11,13-14H2,1-2H3,(H,19,20)/t16-,17-/m1/s1
InChIKeyYCSDGUZJBOHBEZ-IAGOWNOFSA-N
MW335.50 g/mol
LogP0.93
Rot. Bonds6

About (3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

(3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol (PubChem CID 28955437) has the molecular formula C18H33N5O and a molecular weight of 335.50 g/mol. Its IUPAC name is (3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
PubChem CID28955437
Molecular FormulaC18H33N5O
Molecular Weight335.50 g/mol
Exact Mass335.27
IUPAC Name(3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
SMILESCCCCc1ncc(CN2CC[C@@H](N3CCN(C)CC3)[C@H](O)C2)[nH]1
InChIInChI=1S/C18H33N5O/c1-3-4-5-18-19-12-15(20-18)13-22-7-6-16(17(24)14-22)23-10-8-21(2)9-11-23/h12,16-17,24H,3-11,13-14H2,1-2H3,(H,19,20)/t16-,17-/m1/s1
InChIKeyYCSDGUZJBOHBEZ-IAGOWNOFSA-N
XLogP0.93
TPSA58.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol?
The IUPAC name of (3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol (CID 28955437) is (3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol is CCCCc1ncc(CN2CC[C@@H](N3CCN(C)CC3)[C@H](O)C2)[nH]1.
What is the InChIKey of (3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol?
The InChIKey is YCSDGUZJBOHBEZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H33N5O/c1-3-4-5-18-19-12-15(20-18)13-22-7-6-16(17(24)14-22)23-10-8-21(2)9-11-23/h12,16-17,24H,3-11,13-14H2,1-2H3,(H,19,20)/t16-,17-/m1/s1.
What are the key properties of (3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol?
(3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol has a molecular weight of 335.50 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(2-butyl-1H-imidazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol is sourced from PubChem (CID 28955437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).