tert-butyl N-[3-(N-[1-benzyl-4-(methoxymethyl)piperidin-4-yl]anilino)-3-oxopropyl]carbamate

C28H39N3O4 — CID 167270941

IUPACtert-butyl N-[3-(N-[1-benzyl-4-(methoxymethyl)piperidin-4-yl]anilino)-3-oxopropyl]carbamate
SMILESCOCC1(N(C(=O)CCNC(=O)OC(C)(C)C)c2ccccc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H39N3O4/c1-27(2,3)35-26(33)29-18-15-25(32)31(24-13-9-6-10-14-24)28(22-34-4)16-19-30(20-17-28)21-23-11-7-5-8-12-23/h5-14H,15-22H2,1-4H3,(H,29,33)
InChIKeyQSXXBIJTTWTXOF-UHFFFAOYSA-N
MW481.64 g/mol
LogP4.62
Rot. Bonds9

About tert-butyl N-[3-(N-[1-benzyl-4-(methoxymethyl)piperidin-4-yl]anilino)-3-oxopropyl]carbamate

tert-butyl N-[3-(N-[1-benzyl-4-(methoxymethyl)piperidin-4-yl]anilino)-3-oxopropyl]carbamate (PubChem CID 167270941) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is tert-butyl N-[3-(N-[1-benzyl-4-(methoxymethyl)piperidin-4-yl]anilino)-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(N-[1-benzyl-4-(methoxymethyl)piperidin-4-yl]anilino)-3-oxopropyl]carbamate
PubChem CID167270941
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Nametert-butyl N-[3-(N-[1-benzyl-4-(methoxymethyl)piperidin-4-yl]anilino)-3-oxopropyl]carbamate
SMILESCOCC1(N(C(=O)CCNC(=O)OC(C)(C)C)c2ccccc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C28H39N3O4/c1-27(2,3)35-26(33)29-18-15-25(32)31(24-13-9-6-10-14-24)28(22-34-4)16-19-30(20-17-28)21-23-11-7-5-8-12-23/h5-14H,15-22H2,1-4H3,(H,29,33)
InChIKeyQSXXBIJTTWTXOF-UHFFFAOYSA-N
XLogP4.62
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]carbamate
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tert-butyl N-[(1-benzyl-4-pyridin-2-ylpiperidin-4-yl)methyl]carbamate
CID 127264024
tert-butyl N-[[(3R,4S)-1-benzyl-3,4-dihydroxypiperidin-4-yl]methyl]carbamate
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tert-butyl N-(1-benzyl-4-methylpiperidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
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tert-butyl N-[[1-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]methyl]carbamate
CID 18430867
tert-butyl N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]carbamate
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tert-butyl N-[3-[[N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
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tert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane
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CID 156786663
tert-butyl N-[2-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-oxoethyl]carbamate
CID 130269222
methyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-phenylcarbamate
CID 155963850
methyl 2-[1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]acetate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(N-[1-benzyl-4-(methoxymethyl)piperidin-4-yl]anilino)-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(N-[1-benzyl-4-(methoxymethyl)piperidin-4-yl]anilino)-3-oxopropyl]carbamate (CID 167270941) is tert-butyl N-[3-(N-[1-benzyl-4-(methoxymethyl)piperidin-4-yl]anilino)-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(N-[1-benzyl-4-(methoxymethyl)piperidin-4-yl]anilino)-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(N-[1-benzyl-4-(methoxymethyl)piperidin-4-yl]anilino)-3-oxopropyl]carbamate is COCC1(N(C(=O)CCNC(=O)OC(C)(C)C)c2ccccc2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[3-(N-[1-benzyl-4-(methoxymethyl)piperidin-4-yl]anilino)-3-oxopropyl]carbamate?
The InChIKey is QSXXBIJTTWTXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-27(2,3)35-26(33)29-18-15-25(32)31(24-13-9-6-10-14-24)28(22-34-4)16-19-30(20-17-28)21-23-11-7-5-8-12-23/h5-14H,15-22H2,1-4H3,(H,29,33).
What are the key properties of tert-butyl N-[3-(N-[1-benzyl-4-(methoxymethyl)piperidin-4-yl]anilino)-3-oxopropyl]carbamate?
tert-butyl N-[3-(N-[1-benzyl-4-(methoxymethyl)piperidin-4-yl]anilino)-3-oxopropyl]carbamate has a molecular weight of 481.64 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(N-[1-benzyl-4-(methoxymethyl)piperidin-4-yl]anilino)-3-oxopropyl]carbamate is sourced from PubChem (CID 167270941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).