N-[(3S,4R)-3-hydroxyoxan-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C18H27N3O3 — CID 91768649

IUPACN-[(3S,4R)-3-hydroxyoxan-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCN1CCN(Cc2ccc(C(=O)N[C@@H]3CCOC[C@H]3O)cc2)CC1
InChIInChI=1S/C18H27N3O3/c1-20-7-9-21(10-8-20)12-14-2-4-15(5-3-14)18(23)19-16-6-11-24-13-17(16)22/h2-5,16-17,22H,6-13H2,1H3,(H,19,23)/t16-,17-/m1/s1
InChIKeyIHVIDLJVAVUZJD-IAGOWNOFSA-N
MW333.43 g/mol
LogP0.31
Rot. Bonds4

About N-[(3S,4R)-3-hydroxyoxan-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[(3S,4R)-3-hydroxyoxan-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 91768649) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is N-[(3S,4R)-3-hydroxyoxan-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-hydroxyoxan-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID91768649
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC NameN-[(3S,4R)-3-hydroxyoxan-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCN1CCN(Cc2ccc(C(=O)N[C@@H]3CCOC[C@H]3O)cc2)CC1
InChIInChI=1S/C18H27N3O3/c1-20-7-9-21(10-8-20)12-14-2-4-15(5-3-14)18(23)19-16-6-11-24-13-17(16)22/h2-5,16-17,22H,6-13H2,1H3,(H,19,23)/t16-,17-/m1/s1
InChIKeyIHVIDLJVAVUZJD-IAGOWNOFSA-N
XLogP0.31
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S,4R)-3-hydroxyoxan-4-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 91766537
N-[(3R,4R)-4-methoxyoxan-3-yl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 136587620
N-[(3S,4R)-3-hydroxyoxan-4-yl]-4-pyrrolidin-1-ylbenzamide
CID 91761594
N-[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(piperidin-1-ylmethyl)benzamide
CID 133268403
N-(2-hydroxyethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 110903134
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 98112476
4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]benzohydrazide
CID 143419597
N-(2-bicyclo[2.2.1]heptanyl)-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 53283519
ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 142962243
N-[(3S,4R,5S)-4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]oxolan-3-yl]-4-methoxybenzamide
CID 125417422
1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(oxan-3-ylmethyl)urea
CID 132965666

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-hydroxyoxan-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[(3S,4R)-3-hydroxyoxan-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 91768649) is N-[(3S,4R)-3-hydroxyoxan-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(3S,4R)-3-hydroxyoxan-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[(3S,4R)-3-hydroxyoxan-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is CN1CCN(Cc2ccc(C(=O)N[C@@H]3CCOC[C@H]3O)cc2)CC1.
What is the InChIKey of N-[(3S,4R)-3-hydroxyoxan-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is IHVIDLJVAVUZJD-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-20-7-9-21(10-8-20)12-14-2-4-15(5-3-14)18(23)19-16-6-11-24-13-17(16)22/h2-5,16-17,22H,6-13H2,1H3,(H,19,23)/t16-,17-/m1/s1.
What are the key properties of N-[(3S,4R)-3-hydroxyoxan-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[(3S,4R)-3-hydroxyoxan-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 333.43 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-hydroxyoxan-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 91768649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).