4-chloro-N-[2-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide

C18H27ClN3O2+ — CID 9472854

IUPAC4-chloro-N-[2-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide
SMILESC[C@@H]1CCCC[NH+]1CCCNC(=O)CNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H26ClN3O2/c1-14-5-2-3-11-22(14)12-4-10-20-17(23)13-21-18(24)15-6-8-16(19)9-7-15/h6-9,14H,2-5,10-13H2,1H3,(H,20,23)(H,21,24)/p+1/t14-/m1/s1
InChIKeyOTOCLAOSACZWOX-CQSZACIVSA-O
MW352.89 g/mol
LogP1.03
Rot. Bonds7

About 4-chloro-N-[2-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide

4-chloro-N-[2-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide (PubChem CID 9472854) has the molecular formula C18H27ClN3O2+ and a molecular weight of 352.89 g/mol. Its IUPAC name is 4-chloro-N-[2-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide
PubChem CID9472854
Molecular FormulaC18H27ClN3O2+
Molecular Weight352.89 g/mol
Exact Mass352.18
IUPAC Name4-chloro-N-[2-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide
SMILESC[C@@H]1CCCC[NH+]1CCCNC(=O)CNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H26ClN3O2/c1-14-5-2-3-11-22(14)12-4-10-20-17(23)13-21-18(24)15-6-8-16(19)9-7-15/h6-9,14H,2-5,10-13H2,1H3,(H,20,23)(H,21,24)/p+1/t14-/m1/s1
InChIKeyOTOCLAOSACZWOX-CQSZACIVSA-O
XLogP1.03
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide (CID 9472854) is 4-chloro-N-[2-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide is C[C@@H]1CCCC[NH+]1CCCNC(=O)CNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide?
The InChIKey is OTOCLAOSACZWOX-CQSZACIVSA-O. The full InChI is InChI=1S/C18H26ClN3O2/c1-14-5-2-3-11-22(14)12-4-10-20-17(23)13-21-18(24)15-6-8-16(19)9-7-15/h6-9,14H,2-5,10-13H2,1H3,(H,20,23)(H,21,24)/p+1/t14-/m1/s1.
What are the key properties of 4-chloro-N-[2-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide?
4-chloro-N-[2-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide has a molecular weight of 352.89 g/mol, XLogP of 1.03, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[3-[(2R)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide is sourced from PubChem (CID 9472854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).