tert-butyl N-methyl-N-[[1-[2-[(3-methylphenyl)carbamoylamino]acetyl]piperidin-3-yl]methyl]carbamate

C22H34N4O4 — CID 47796203

IUPACtert-butyl N-methyl-N-[[1-[2-[(3-methylphenyl)carbamoylamino]acetyl]piperidin-3-yl]methyl]carbamate
SMILESCc1cccc(NC(=O)NCC(=O)N2CCCC(CN(C)C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C22H34N4O4/c1-16-8-6-10-18(12-16)24-20(28)23-13-19(27)26-11-7-9-17(15-26)14-25(5)21(29)30-22(2,3)4/h6,8,10,12,17H,7,9,11,13-15H2,1-5H3,(H2,23,24,28)
InChIKeyRTWLQQJVRCYWJA-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.22
Rot. Bonds5

About tert-butyl N-methyl-N-[[1-[2-[(3-methylphenyl)carbamoylamino]acetyl]piperidin-3-yl]methyl]carbamate

tert-butyl N-methyl-N-[[1-[2-[(3-methylphenyl)carbamoylamino]acetyl]piperidin-3-yl]methyl]carbamate (PubChem CID 47796203) has the molecular formula C22H34N4O4 and a molecular weight of 418.54 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[1-[2-[(3-methylphenyl)carbamoylamino]acetyl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[1-[2-[(3-methylphenyl)carbamoylamino]acetyl]piperidin-3-yl]methyl]carbamate
PubChem CID47796203
Molecular FormulaC22H34N4O4
Molecular Weight418.54 g/mol
Exact Mass418.26
IUPAC Nametert-butyl N-methyl-N-[[1-[2-[(3-methylphenyl)carbamoylamino]acetyl]piperidin-3-yl]methyl]carbamate
SMILESCc1cccc(NC(=O)NCC(=O)N2CCCC(CN(C)C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C22H34N4O4/c1-16-8-6-10-18(12-16)24-20(28)23-13-19(27)26-11-7-9-17(15-26)14-25(5)21(29)30-22(2,3)4/h6,8,10,12,17H,7,9,11,13-15H2,1-5H3,(H2,23,24,28)
InChIKeyRTWLQQJVRCYWJA-UHFFFAOYSA-N
XLogP3.22
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 56519049
tert-butyl N-[[1-[(3-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 51131983
tert-butyl N-[[1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 66566198
1-[2-[(3-methylphenyl)carbamoylamino]acetyl]pyrrolidine-3-carboxylic acid
CID 119353854
tert-butyl N-[[(3R)-1-benzoylpiperidin-3-yl]methyl]-N-methylcarbamate
CID 94806593
tert-butyl N-[[1-[(3,5-dimethoxyphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 56520190
tert-butyl N-[[1-(3-benzamidobutanoyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 47796330
tert-butyl N-[[1-[[4-(difluoromethoxy)-3-fluorophenyl]carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 56519816
1-(3-methylphenyl)-3-[2-oxo-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethyl]urea
CID 55678721
tert-butyl N-[[1-[2-[(3-bromobenzoyl)amino]acetyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55821411
1-(3-methylphenyl)-3-[[(3R)-1-methylpiperidin-3-yl]methyl]urea
CID 41256618
tert-butyl N-methyl-N-[[1-[(2-propan-2-yloxyphenyl)carbamoyl]piperidin-3-yl]methyl]carbamate
CID 56520071

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[1-[2-[(3-methylphenyl)carbamoylamino]acetyl]piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[1-[2-[(3-methylphenyl)carbamoylamino]acetyl]piperidin-3-yl]methyl]carbamate (CID 47796203) is tert-butyl N-methyl-N-[[1-[2-[(3-methylphenyl)carbamoylamino]acetyl]piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[1-[2-[(3-methylphenyl)carbamoylamino]acetyl]piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[1-[2-[(3-methylphenyl)carbamoylamino]acetyl]piperidin-3-yl]methyl]carbamate is Cc1cccc(NC(=O)NCC(=O)N2CCCC(CN(C)C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl N-methyl-N-[[1-[2-[(3-methylphenyl)carbamoylamino]acetyl]piperidin-3-yl]methyl]carbamate?
The InChIKey is RTWLQQJVRCYWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O4/c1-16-8-6-10-18(12-16)24-20(28)23-13-19(27)26-11-7-9-17(15-26)14-25(5)21(29)30-22(2,3)4/h6,8,10,12,17H,7,9,11,13-15H2,1-5H3,(H2,23,24,28).
What are the key properties of tert-butyl N-methyl-N-[[1-[2-[(3-methylphenyl)carbamoylamino]acetyl]piperidin-3-yl]methyl]carbamate?
tert-butyl N-methyl-N-[[1-[2-[(3-methylphenyl)carbamoylamino]acetyl]piperidin-3-yl]methyl]carbamate has a molecular weight of 418.54 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[1-[2-[(3-methylphenyl)carbamoylamino]acetyl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 47796203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).