tert-butyl formate;N-tert-butyl-3-[(2-methylpiperazin-1-yl)methyl]benzamide

C22H37N3O3 — CID 174781520

IUPACtert-butyl formate;N-tert-butyl-3-[(2-methylpiperazin-1-yl)methyl]benzamide
SMILESCC(C)(C)OC=O.CC1CNCCN1Cc1cccc(C(=O)NC(C)(C)C)c1
InChIInChI=1S/C17H27N3O.C5H10O2/c1-13-11-18-8-9-20(13)12-14-6-5-7-15(10-14)16(21)19-17(2,3)4;1-5(2,3)7-4-6/h5-7,10,13,18H,8-9,11-12H2,1-4H3,(H,19,21);4H,1-3H3
InChIKeyMCXPGMYISFQEFX-UHFFFAOYSA-N
MW391.56 g/mol
LogP2.97
Rot. Bonds4

About tert-butyl formate;N-tert-butyl-3-[(2-methylpiperazin-1-yl)methyl]benzamide

tert-butyl formate;N-tert-butyl-3-[(2-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 174781520) has the molecular formula C22H37N3O3 and a molecular weight of 391.56 g/mol. Its IUPAC name is tert-butyl formate;N-tert-butyl-3-[(2-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound Nametert-butyl formate;N-tert-butyl-3-[(2-methylpiperazin-1-yl)methyl]benzamide
PubChem CID174781520
Molecular FormulaC22H37N3O3
Molecular Weight391.56 g/mol
Exact Mass391.28
IUPAC Nametert-butyl formate;N-tert-butyl-3-[(2-methylpiperazin-1-yl)methyl]benzamide
SMILESCC(C)(C)OC=O.CC1CNCCN1Cc1cccc(C(=O)NC(C)(C)C)c1
InChIInChI=1S/C17H27N3O.C5H10O2/c1-13-11-18-8-9-20(13)12-14-6-5-7-15(10-14)16(21)19-17(2,3)4;1-5(2,3)7-4-6/h5-7,10,13,18H,8-9,11-12H2,1-4H3,(H,19,21);4H,1-3H3
InChIKeyMCXPGMYISFQEFX-UHFFFAOYSA-N
XLogP2.97
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methylpiperazin-1-yl)methyl]benzaldehyde
CID 123616203
tert-butyl formate;(2R)-2-methyl-1-propylpiperazine
CID 174785842
tert-butyl formate;1-(cyclopropylmethyl)-2-methylpiperazine
CID 174972333
4-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoic acid;hydrochloride
CID 135156370
3-[[4-(4-amino-3-fluorobenzoyl)-2-methylpiperazin-1-yl]methyl]-N-tert-butylbenzamide
CID 66879095
methyl 3-[[(2R)-2-propan-2-ylpiperazin-1-yl]methyl]benzoate
CID 45073009
methyl 3-[(2-propylpiperazin-1-yl)methyl]benzoate
CID 75088533
(2S)-1-[(4-methoxy-3-nitrophenyl)methyl]-2-methylpiperazine
CID 82714108
4-[[(2R)-2-methylpiperazin-1-yl]methyl]benzamide
CID 82713644
methyl 2-[4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride
CID 120839066
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
tert-butyl formate;3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]-N-(2-oxo-2-piperidin-4-ylethyl)benzamide
CID 174689515

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;N-tert-butyl-3-[(2-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of tert-butyl formate;N-tert-butyl-3-[(2-methylpiperazin-1-yl)methyl]benzamide (CID 174781520) is tert-butyl formate;N-tert-butyl-3-[(2-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for tert-butyl formate;N-tert-butyl-3-[(2-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for tert-butyl formate;N-tert-butyl-3-[(2-methylpiperazin-1-yl)methyl]benzamide is CC(C)(C)OC=O.CC1CNCCN1Cc1cccc(C(=O)NC(C)(C)C)c1.
What is the InChIKey of tert-butyl formate;N-tert-butyl-3-[(2-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is MCXPGMYISFQEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.C5H10O2/c1-13-11-18-8-9-20(13)12-14-6-5-7-15(10-14)16(21)19-17(2,3)4;1-5(2,3)7-4-6/h5-7,10,13,18H,8-9,11-12H2,1-4H3,(H,19,21);4H,1-3H3.
What are the key properties of tert-butyl formate;N-tert-butyl-3-[(2-methylpiperazin-1-yl)methyl]benzamide?
tert-butyl formate;N-tert-butyl-3-[(2-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 391.56 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;N-tert-butyl-3-[(2-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 174781520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).