tert-butyl N-[1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

C23H37N3O4 — CID 57044275

IUPACtert-butyl N-[1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOc1ccc(CN2CCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H37N3O4/c1-17(2)15-20(24-22(28)30-23(3,4)5)21(27)26-13-11-25(12-14-26)16-18-7-9-19(29-6)10-8-18/h7-10,17,20H,11-16H2,1-6H3,(H,24,28)
InChIKeyCTWXIVRRMZXLDH-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.28
Rot. Bonds7

About tert-butyl N-[1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 57044275) has the molecular formula C23H37N3O4 and a molecular weight of 419.57 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID57044275
Molecular FormulaC23H37N3O4
Molecular Weight419.57 g/mol
Exact Mass419.28
IUPAC Nametert-butyl N-[1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOc1ccc(CN2CCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H37N3O4/c1-17(2)15-20(24-22(28)30-23(3,4)5)21(27)26-13-11-25(12-14-26)16-18-7-9-19(29-6)10-8-18/h7-10,17,20H,11-16H2,1-6H3,(H,24,28)
InChIKeyCTWXIVRRMZXLDH-UHFFFAOYSA-N
XLogP3.28
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-methyl-1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-1-oxopentan-2-yl]carbamate
CID 87010955
sodium (2S,3S)-3-[[(2S)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 23696832
(2S)-2-amino-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 150931787
tert-butyl N-[(2S)-1-[4-(furan-3-carbonyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 75384277
2-(4-methoxyphenyl)-N-[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]acetamide
CID 110285557
tert-butyl N-[4-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-2-yl]carbamate
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tert-butyl N-[1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 55560757
tert-butyl N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 22842199
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256445
tert-butyl N-[1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]ethyl]carbamate
CID 123928269
tert-butyl N-[1-[(1-benzylpyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18717996
tert-butyl N-[1-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 57044275) is tert-butyl N-[1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is COc1ccc(CN2CCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-[1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is CTWXIVRRMZXLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O4/c1-17(2)15-20(24-22(28)30-23(3,4)5)21(27)26-13-11-25(12-14-26)16-18-7-9-19(29-6)10-8-18/h7-10,17,20H,11-16H2,1-6H3,(H,24,28).
What are the key properties of tert-butyl N-[1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 419.57 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 57044275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).