3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzamide

C15H22ClN3O2 — CID 102669705

IUPAC3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzamide
SMILESCN(C)CC1CC(O)CN1Cc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C15H22ClN3O2/c1-18(2)8-12-6-13(20)9-19(12)7-11-4-3-10(15(17)21)5-14(11)16/h3-5,12-13,20H,6-9H2,1-2H3,(H2,17,21)
InChIKeyADNMRGKYICTWRT-UHFFFAOYSA-N
MW311.81 g/mol
LogP0.94
Rot. Bonds5

About 3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzamide

3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzamide (PubChem CID 102669705) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is 3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzamide
PubChem CID102669705
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Name3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzamide
SMILESCN(C)CC1CC(O)CN1Cc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C15H22ClN3O2/c1-18(2)8-12-6-13(20)9-19(12)7-11-4-3-10(15(17)21)5-14(11)16/h3-5,12-13,20H,6-9H2,1-2H3,(H2,17,21)
InChIKeyADNMRGKYICTWRT-UHFFFAOYSA-N
XLogP0.94
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzamide?
The IUPAC name of 3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzamide (CID 102669705) is 3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzamide.
What is the SMILES notation for 3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzamide?
The canonical SMILES for 3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzamide is CN(C)CC1CC(O)CN1Cc1ccc(C(N)=O)cc1Cl.
What is the InChIKey of 3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzamide?
The InChIKey is ADNMRGKYICTWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-18(2)8-12-6-13(20)9-19(12)7-11-4-3-10(15(17)21)5-14(11)16/h3-5,12-13,20H,6-9H2,1-2H3,(H2,17,21).
What are the key properties of 3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzamide?
3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzamide has a molecular weight of 311.81 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzamide is sourced from PubChem (CID 102669705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).