tert-butyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate

C21H33N3O5 — CID 9474963

IUPACtert-butyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate
SMILESCOc1ccc(CN2CCN(C(=O)CCNC(=O)OC(C)(C)C)CC2)cc1OC
InChIInChI=1S/C21H33N3O5/c1-21(2,3)29-20(26)22-9-8-19(25)24-12-10-23(11-13-24)15-16-6-7-17(27-4)18(14-16)28-5/h6-7,14H,8-13,15H2,1-5H3,(H,22,26)
InChIKeyYTPISTHSTRYGIX-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.26
Rot. Bonds7

About tert-butyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate (PubChem CID 9474963) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate
PubChem CID9474963
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Nametert-butyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate
SMILESCOc1ccc(CN2CCN(C(=O)CCNC(=O)OC(C)(C)C)CC2)cc1OC
InChIInChI=1S/C21H33N3O5/c1-21(2,3)29-20(26)22-9-8-19(25)24-12-10-23(11-13-24)15-16-6-7-17(27-4)18(14-16)28-5/h6-7,14H,8-13,15H2,1-5H3,(H,22,26)
InChIKeyYTPISTHSTRYGIX-UHFFFAOYSA-N
XLogP2.26
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]carbamate
CID 37358995
tert-butyl N-[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]phenyl]carbamate
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1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
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1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 742523
4-[(3,4-dimethoxyphenyl)methyl]-N-(3-methylbutyl)piperazine-1-carboxamide
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tert-butyl N-[2-[4-[3-(3,4-dimethoxyphenyl)propanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate
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tert-butyl N-[3-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]anilino]-3-oxopropyl]carbamate
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tert-butyl N-[3-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543250
tert-butyl N-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate (CID 9474963) is tert-butyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate is COc1ccc(CN2CCN(C(=O)CCNC(=O)OC(C)(C)C)CC2)cc1OC.
What is the InChIKey of tert-butyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate?
The InChIKey is YTPISTHSTRYGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5/c1-21(2,3)29-20(26)22-9-8-19(25)24-12-10-23(11-13-24)15-16-6-7-17(27-4)18(14-16)28-5/h6-7,14H,8-13,15H2,1-5H3,(H,22,26).
What are the key properties of tert-butyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate has a molecular weight of 407.51 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 9474963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).