tert-butyl N-[1-[[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxyphenyl]methyl]piperidin-4-yl]carbamate

C23H40N4O3 — CID 68952873

IUPACtert-butyl N-[1-[[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxyphenyl]methyl]piperidin-4-yl]carbamate
SMILESCOc1cccc(N(C)CCN(C)C)c1CN1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H40N4O3/c1-23(2,3)30-22(28)24-18-11-13-27(14-12-18)17-19-20(9-8-10-21(19)29-7)26(6)16-15-25(4)5/h8-10,18H,11-17H2,1-7H3,(H,24,28)
InChIKeyHLKLPTDLIISIBE-UHFFFAOYSA-N
MW420.60 g/mol
LogP3.18
Rot. Bonds8

About tert-butyl N-[1-[[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxyphenyl]methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxyphenyl]methyl]piperidin-4-yl]carbamate (PubChem CID 68952873) has the molecular formula C23H40N4O3 and a molecular weight of 420.60 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxyphenyl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxyphenyl]methyl]piperidin-4-yl]carbamate
PubChem CID68952873
Molecular FormulaC23H40N4O3
Molecular Weight420.60 g/mol
Exact Mass420.31
IUPAC Nametert-butyl N-[1-[[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxyphenyl]methyl]piperidin-4-yl]carbamate
SMILESCOc1cccc(N(C)CCN(C)C)c1CN1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H40N4O3/c1-23(2,3)30-22(28)24-18-11-13-27(14-12-18)17-19-20(9-8-10-21(19)29-7)26(6)16-15-25(4)5/h8-10,18H,11-17H2,1-7H3,(H,24,28)
InChIKeyHLKLPTDLIISIBE-UHFFFAOYSA-N
XLogP3.18
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[[2-(dimethylamino)-6-methoxyphenyl]methyl]piperidin-4-yl]carbamate
CID 58006150
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methyl 3-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 172876083
tert-butyl N-[1-(2-bromo-6-methoxybenzoyl)piperidin-4-yl]carbamate
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tert-butyl N-[1-[2-(dimethylamino)ethyl]azepan-4-yl]carbamate;ethane
CID 143651489
tert-butyl N-[1-(4-methoxy-1-benzofuran-3-carbonyl)piperidin-4-yl]carbamate
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tert-butyl N-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]carbamate
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tert-butyl N-[1-[[4-[(E)-2-phenylethenyl]phenyl]methyl]piperidin-4-yl]carbamate
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tert-butyl N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]carbamate
CID 22182435
tert-butyl N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate
CID 158787705
tert-butyl N-[1-[(5-fluorothiophen-2-yl)methyl]piperidin-4-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxyphenyl]methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxyphenyl]methyl]piperidin-4-yl]carbamate (CID 68952873) is tert-butyl N-[1-[[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxyphenyl]methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxyphenyl]methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxyphenyl]methyl]piperidin-4-yl]carbamate is COc1cccc(N(C)CCN(C)C)c1CN1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[1-[[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxyphenyl]methyl]piperidin-4-yl]carbamate?
The InChIKey is HLKLPTDLIISIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O3/c1-23(2,3)30-22(28)24-18-11-13-27(14-12-18)17-19-20(9-8-10-21(19)29-7)26(6)16-15-25(4)5/h8-10,18H,11-17H2,1-7H3,(H,24,28).
What are the key properties of tert-butyl N-[1-[[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxyphenyl]methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxyphenyl]methyl]piperidin-4-yl]carbamate has a molecular weight of 420.60 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-[2-(dimethylamino)ethyl-methylamino]-6-methoxyphenyl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 68952873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).