tert-butyl N-[[1-(3-benzamidobutanoyl)piperidin-3-yl]methyl]-N-methylcarbamate

C23H35N3O4 — CID 47796330

IUPACtert-butyl N-[[1-(3-benzamidobutanoyl)piperidin-3-yl]methyl]-N-methylcarbamate
SMILESCC(CC(=O)N1CCCC(CN(C)C(=O)OC(C)(C)C)C1)NC(=O)c1ccccc1
InChIInChI=1S/C23H35N3O4/c1-17(24-21(28)19-11-7-6-8-12-19)14-20(27)26-13-9-10-18(16-26)15-25(5)22(29)30-23(2,3)4/h6-8,11-12,17-18H,9-10,13-16H2,1-5H3,(H,24,28)
InChIKeyHPVLWEJQWAMADF-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.30
Rot. Bonds6

About tert-butyl N-[[1-(3-benzamidobutanoyl)piperidin-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[1-(3-benzamidobutanoyl)piperidin-3-yl]methyl]-N-methylcarbamate (PubChem CID 47796330) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is tert-butyl N-[[1-(3-benzamidobutanoyl)piperidin-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(3-benzamidobutanoyl)piperidin-3-yl]methyl]-N-methylcarbamate
PubChem CID47796330
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Nametert-butyl N-[[1-(3-benzamidobutanoyl)piperidin-3-yl]methyl]-N-methylcarbamate
SMILESCC(CC(=O)N1CCCC(CN(C)C(=O)OC(C)(C)C)C1)NC(=O)c1ccccc1
InChIInChI=1S/C23H35N3O4/c1-17(24-21(28)19-11-7-6-8-12-19)14-20(27)26-13-9-10-18(16-26)15-25(5)22(29)30-23(2,3)4/h6-8,11-12,17-18H,9-10,13-16H2,1-5H3,(H,24,28)
InChIKeyHPVLWEJQWAMADF-UHFFFAOYSA-N
XLogP3.30
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[(3R)-1-benzoylpiperidin-3-yl]methyl]-N-methylcarbamate
CID 94806593
tert-butyl N-[[1-(2-benzoylbenzoyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 60587387
tert-butyl N-[[1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 66566198
tert-butyl N-methyl-N-[[1-[(2-propan-2-yloxyphenyl)carbamoyl]piperidin-3-yl]methyl]carbamate
CID 56520071
tert-butyl N-[[1-[(2S)-2-aminopropanoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 66566270
tert-butyl N-methyl-N-[[(3S)-1-[4-(phenoxymethyl)benzoyl]piperidin-3-yl]methyl]carbamate
CID 95154618
tert-butyl N-[[(3R)-1-(2-methoxybenzoyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 52512093
tert-butyl N-methyl-N-[[1-[2-[(3-methylphenyl)carbamoylamino]acetyl]piperidin-3-yl]methyl]carbamate
CID 47796203
N-[(2S)-4-[(4S)-4-methylsulfonylazepan-1-yl]-4-oxobutan-2-yl]benzamide
CID 124875313
tert-butyl N-methyl-N-[[1-[[2-(trifluoromethoxy)phenyl]carbamoyl]piperidin-3-yl]methyl]carbamate
CID 56519300
tert-butyl N-[[1-[(3-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 51131983
4-(3-benzamidobutanoyl)-N,N-dimethylpiperazine-1-carboxamide
CID 86981010

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(3-benzamidobutanoyl)piperidin-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[1-(3-benzamidobutanoyl)piperidin-3-yl]methyl]-N-methylcarbamate (CID 47796330) is tert-butyl N-[[1-(3-benzamidobutanoyl)piperidin-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-(3-benzamidobutanoyl)piperidin-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[1-(3-benzamidobutanoyl)piperidin-3-yl]methyl]-N-methylcarbamate is CC(CC(=O)N1CCCC(CN(C)C(=O)OC(C)(C)C)C1)NC(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[[1-(3-benzamidobutanoyl)piperidin-3-yl]methyl]-N-methylcarbamate?
The InChIKey is HPVLWEJQWAMADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-17(24-21(28)19-11-7-6-8-12-19)14-20(27)26-13-9-10-18(16-26)15-25(5)22(29)30-23(2,3)4/h6-8,11-12,17-18H,9-10,13-16H2,1-5H3,(H,24,28).
What are the key properties of tert-butyl N-[[1-(3-benzamidobutanoyl)piperidin-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[1-(3-benzamidobutanoyl)piperidin-3-yl]methyl]-N-methylcarbamate has a molecular weight of 417.55 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(3-benzamidobutanoyl)piperidin-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 47796330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).