3,4-dimethyl-N-[2-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide

C20H32N3O2+ — CID 9472866

IUPAC3,4-dimethyl-N-[2-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide
SMILESCc1ccc(C(=O)NCC(=O)NCCC[NH+]2CCCC[C@@H]2C)cc1C
InChIInChI=1S/C20H31N3O2/c1-15-8-9-18(13-16(15)2)20(25)22-14-19(24)21-10-6-12-23-11-5-4-7-17(23)3/h8-9,13,17H,4-7,10-12,14H2,1-3H3,(H,21,24)(H,22,25)/p+1/t17-/m0/s1
InChIKeyYFTTZNXFJZZFIU-KRWDZBQOSA-O
MW346.50 g/mol
LogP1.00
Rot. Bonds7

About 3,4-dimethyl-N-[2-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide

3,4-dimethyl-N-[2-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide (PubChem CID 9472866) has the molecular formula C20H32N3O2+ and a molecular weight of 346.50 g/mol. Its IUPAC name is 3,4-dimethyl-N-[2-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[2-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide
PubChem CID9472866
Molecular FormulaC20H32N3O2+
Molecular Weight346.50 g/mol
Exact Mass346.25
IUPAC Name3,4-dimethyl-N-[2-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide
SMILESCc1ccc(C(=O)NCC(=O)NCCC[NH+]2CCCC[C@@H]2C)cc1C
InChIInChI=1S/C20H31N3O2/c1-15-8-9-18(13-16(15)2)20(25)22-14-19(24)21-10-6-12-23-11-5-4-7-17(23)3/h8-9,13,17H,4-7,10-12,14H2,1-3H3,(H,21,24)(H,22,25)/p+1/t17-/m0/s1
InChIKeyYFTTZNXFJZZFIU-KRWDZBQOSA-O
XLogP1.00
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 51.00
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 3,4-dimethyl-N-[2-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide?
The IUPAC name of 3,4-dimethyl-N-[2-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide (CID 9472866) is 3,4-dimethyl-N-[2-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3,4-dimethyl-N-[2-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide?
The canonical SMILES for 3,4-dimethyl-N-[2-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide is Cc1ccc(C(=O)NCC(=O)NCCC[NH+]2CCCC[C@@H]2C)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[2-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide?
The InChIKey is YFTTZNXFJZZFIU-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H31N3O2/c1-15-8-9-18(13-16(15)2)20(25)22-14-19(24)21-10-6-12-23-11-5-4-7-17(23)3/h8-9,13,17H,4-7,10-12,14H2,1-3H3,(H,21,24)(H,22,25)/p+1/t17-/m0/s1.
What are the key properties of 3,4-dimethyl-N-[2-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide?
3,4-dimethyl-N-[2-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide has a molecular weight of 346.50 g/mol, XLogP of 1.00, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[2-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propylamino]-2-oxoethyl]benzamide is sourced from PubChem (CID 9472866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).