3-tert-butyl-N-(3-hydroxypropyl)-N-methyl-5-piperazin-1-ylbenzamide

C19H31N3O2 — CID 70645838

IUPAC3-tert-butyl-N-(3-hydroxypropyl)-N-methyl-5-piperazin-1-ylbenzamide
SMILESCN(CCCO)C(=O)c1cc(N2CCNCC2)cc(C(C)(C)C)c1
InChIInChI=1S/C19H31N3O2/c1-19(2,3)16-12-15(18(24)21(4)8-5-11-23)13-17(14-16)22-9-6-20-7-10-22/h12-14,20,23H,5-11H2,1-4H3
InChIKeyJRXGCFUCWTXZEA-UHFFFAOYSA-N
MW333.48 g/mol
LogP1.85
Rot. Bonds5

About 3-tert-butyl-N-(3-hydroxypropyl)-N-methyl-5-piperazin-1-ylbenzamide

3-tert-butyl-N-(3-hydroxypropyl)-N-methyl-5-piperazin-1-ylbenzamide (PubChem CID 70645838) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 3-tert-butyl-N-(3-hydroxypropyl)-N-methyl-5-piperazin-1-ylbenzamide.

Molecular Properties

Compound Name3-tert-butyl-N-(3-hydroxypropyl)-N-methyl-5-piperazin-1-ylbenzamide
PubChem CID70645838
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name3-tert-butyl-N-(3-hydroxypropyl)-N-methyl-5-piperazin-1-ylbenzamide
SMILESCN(CCCO)C(=O)c1cc(N2CCNCC2)cc(C(C)(C)C)c1
InChIInChI=1S/C19H31N3O2/c1-19(2,3)16-12-15(18(24)21(4)8-5-11-23)13-17(14-16)22-9-6-20-7-10-22/h12-14,20,23H,5-11H2,1-4H3
InChIKeyJRXGCFUCWTXZEA-UHFFFAOYSA-N
XLogP1.85
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-N-[(3-fluorophenyl)methyl]-N-methyl-5-piperazin-1-ylbenzamide
CID 70645846
(3-tert-butyl-5-piperazin-1-ylphenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 70645857
3-tert-butyl-N-(3-methylphenyl)-5-piperazin-1-ylbenzamide
CID 70645937
3-tert-butyl-N-(3-fluorophenyl)-5-piperazin-1-ylbenzamide
CID 70645858
3-tert-butyl-N-(5-fluoro-2-pyridinyl)-5-piperazin-1-ylbenzamide
CID 70645866
N,N-dimethyl-3-piperazin-1-ylbenzamide;dihydrochloride
CID 138393542
N-(3-hydroxypropyl)-N-methyl-2,3-dihydro-1H-indole-6-carboxamide
CID 114230179
5-(4-decyl-1,4,7,10-tetrazacyclododec-1-yl)benzene-1,3-dicarboxylic acid
CID 67640955
N-(5-hydroxypentyl)-N-methyl-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
CID 107199978
N-methyl-N-(2-piperazin-1-ylethyl)benzamide
CID 63265460
N-(5-hydroxypentyl)-N-methyl-2-oxo-2-piperazin-1-ylacetamide
CID 107201769
3-ethyl-5-piperazin-1-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 118527457

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(3-hydroxypropyl)-N-methyl-5-piperazin-1-ylbenzamide?
The IUPAC name of 3-tert-butyl-N-(3-hydroxypropyl)-N-methyl-5-piperazin-1-ylbenzamide (CID 70645838) is 3-tert-butyl-N-(3-hydroxypropyl)-N-methyl-5-piperazin-1-ylbenzamide.
What is the SMILES notation for 3-tert-butyl-N-(3-hydroxypropyl)-N-methyl-5-piperazin-1-ylbenzamide?
The canonical SMILES for 3-tert-butyl-N-(3-hydroxypropyl)-N-methyl-5-piperazin-1-ylbenzamide is CN(CCCO)C(=O)c1cc(N2CCNCC2)cc(C(C)(C)C)c1.
What is the InChIKey of 3-tert-butyl-N-(3-hydroxypropyl)-N-methyl-5-piperazin-1-ylbenzamide?
The InChIKey is JRXGCFUCWTXZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-19(2,3)16-12-15(18(24)21(4)8-5-11-23)13-17(14-16)22-9-6-20-7-10-22/h12-14,20,23H,5-11H2,1-4H3.
What are the key properties of 3-tert-butyl-N-(3-hydroxypropyl)-N-methyl-5-piperazin-1-ylbenzamide?
3-tert-butyl-N-(3-hydroxypropyl)-N-methyl-5-piperazin-1-ylbenzamide has a molecular weight of 333.48 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(3-hydroxypropyl)-N-methyl-5-piperazin-1-ylbenzamide is sourced from PubChem (CID 70645838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).