tert-butyl N-[(1S)-1-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate

C19H31N3O3 — CID 95617125

IUPACtert-butyl N-[(1S)-1-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate
SMILESCOc1ccc([C@@H](CN2CCN(C)CC2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H31N3O3/c1-19(2,3)25-18(23)20-17(14-22-12-10-21(4)11-13-22)15-6-8-16(24-5)9-7-15/h6-9,17H,10-14H2,1-5H3,(H,20,23)/t17-/m1/s1
InChIKeyNMCBZWBKJWVUFR-QGZVFWFLSA-N
MW349.48 g/mol
LogP2.51
Rot. Bonds5

About tert-butyl N-[(1S)-1-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate

tert-butyl N-[(1S)-1-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate (PubChem CID 95617125) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate
PubChem CID95617125
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Nametert-butyl N-[(1S)-1-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate
SMILESCOc1ccc([C@@H](CN2CCN(C)CC2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H31N3O3/c1-19(2,3)25-18(23)20-17(14-22-12-10-21(4)11-13-22)15-6-8-16(24-5)9-7-15/h6-9,17H,10-14H2,1-5H3,(H,20,23)/t17-/m1/s1
InChIKeyNMCBZWBKJWVUFR-QGZVFWFLSA-N
XLogP2.51
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-(4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate
CID 76792948
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(2R)-2-ethoxy-N-[(1S)-1-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]propanamide
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(1R)-1-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanamine
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tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate
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tert-butyl N-[(R)-(5-methoxyfuran-2-yl)-(4-methoxyphenyl)methyl]carbamate
CID 101352736
tert-butyl (2R)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840712
tert-butyl (2S)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840713
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138474448
tert-butyl N-[2-(4-methoxyphenyl)-3-oxopropyl]carbamate
CID 84730391
(2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 14110515
(1S)-1-(4-methoxyphenyl)-N-methyl-2-pyrrolidin-1-ylethanamine
CID 139630399

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate (CID 95617125) is tert-butyl N-[(1S)-1-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate is COc1ccc([C@@H](CN2CCN(C)CC2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate?
The InChIKey is NMCBZWBKJWVUFR-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-19(2,3)25-18(23)20-17(14-22-12-10-21(4)11-13-22)15-6-8-16(24-5)9-7-15/h6-9,17H,10-14H2,1-5H3,(H,20,23)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate?
tert-butyl N-[(1S)-1-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate has a molecular weight of 349.48 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate is sourced from PubChem (CID 95617125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).