tert-butyl N-[3-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate

C23H36N4O4 — CID 108919430

IUPACtert-butyl N-[3-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
SMILESCN(C)c1ccc(C(=O)NCC2CCN(C(=O)CCNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H36N4O4/c1-23(2,3)31-22(30)24-13-10-20(28)27-14-11-17(12-15-27)16-25-21(29)18-6-8-19(9-7-18)26(4)5/h6-9,17H,10-16H2,1-5H3,(H,24,30)(H,25,29)
InChIKeyOHYDFUIZHJZZRP-UHFFFAOYSA-N
MW432.57 g/mol
LogP2.64
Rot. Bonds7

About tert-butyl N-[3-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate (PubChem CID 108919430) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
PubChem CID108919430
Molecular FormulaC23H36N4O4
Molecular Weight432.57 g/mol
Exact Mass432.27
IUPAC Nametert-butyl N-[3-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
SMILESCN(C)c1ccc(C(=O)NCC2CCN(C(=O)CCNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H36N4O4/c1-23(2,3)31-22(30)24-13-10-20(28)27-14-11-17(12-15-27)16-25-21(29)18-6-8-19(9-7-18)26(4)5/h6-9,17H,10-16H2,1-5H3,(H,24,30)(H,25,29)
InChIKeyOHYDFUIZHJZZRP-UHFFFAOYSA-N
XLogP2.64
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-[4-[[(2-benzamidoacetyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919240
tert-butyl N-[3-[4-[[(3,5-dimethoxybenzoyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919244
tert-butyl N-[2-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916462
tert-butyl N-[2-oxo-2-[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]ethyl]carbamate
CID 108916564
tert-butyl N-[3-[4-[[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919268
tert-butyl N-[3-oxo-3-[4-[[[2-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]propyl]carbamate
CID 108919362
tert-butyl N-[3-[4-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108551832
tert-butyl N-[[1-(4-oxo-4-phenylbutanoyl)piperidin-4-yl]methyl]carbamate
CID 47089866
tert-butyl N-[3-oxo-3-[4-[(4-pyrrol-1-ylbenzoyl)amino]piperidin-1-yl]propyl]carbamate
CID 108554769
tert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919402
tert-butyl N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 24689329
tert-butyl N-[3-[4-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919554

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate (CID 108919430) is tert-butyl N-[3-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate is CN(C)c1ccc(C(=O)NCC2CCN(C(=O)CCNC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-[3-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate?
The InChIKey is OHYDFUIZHJZZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4/c1-23(2,3)31-22(30)24-13-10-20(28)27-14-11-17(12-15-27)16-25-21(29)18-6-8-19(9-7-18)26(4)5/h6-9,17H,10-16H2,1-5H3,(H,24,30)(H,25,29).
What are the key properties of tert-butyl N-[3-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate has a molecular weight of 432.57 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 108919430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).