tert-butyl 4-[1-[3-(benzylamino)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate

C34H48N4O5 — CID 54446132

IUPACtert-butyl 4-[1-[3-(benzylamino)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate
SMILESCCOC(=O)CCNC(=O)c1ccc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1NCc1ccccc1
InChIInChI=1S/C34H48N4O5/c1-5-42-31(39)13-18-35-32(40)29-12-11-28(23-30(29)36-24-25-9-7-6-8-10-25)37-19-14-26(15-20-37)27-16-21-38(22-17-27)33(41)43-34(2,3)4/h6-12,23,26-27,36H,5,13-22,24H2,1-4H3,(H,35,40)
InChIKeyWRQLRFJALJVVKS-UHFFFAOYSA-N
MW592.78 g/mol
LogP5.85
Rot. Bonds10

About tert-butyl 4-[1-[3-(benzylamino)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[3-(benzylamino)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 54446132) has the molecular formula C34H48N4O5 and a molecular weight of 592.78 g/mol. Its IUPAC name is tert-butyl 4-[1-[3-(benzylamino)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[3-(benzylamino)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate
PubChem CID54446132
Molecular FormulaC34H48N4O5
Molecular Weight592.78 g/mol
Exact Mass592.36
IUPAC Nametert-butyl 4-[1-[3-(benzylamino)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate
SMILESCCOC(=O)CCNC(=O)c1ccc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1NCc1ccccc1
InChIInChI=1S/C34H48N4O5/c1-5-42-31(39)13-18-35-32(40)29-12-11-28(23-30(29)36-24-25-9-7-6-8-10-25)37-19-14-26(15-20-37)27-16-21-38(22-17-27)33(41)43-34(2,3)4/h6-12,23,26-27,36H,5,13-22,24H2,1-4H3,(H,35,40)
InChIKeyWRQLRFJALJVVKS-UHFFFAOYSA-N
XLogP5.85
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.78
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[1-[3-(benzylamino)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

3-[[2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-1-yl]benzoyl]amino]propanoic acid
CID 67606176
tert-butyl 4-[4-[(3-ethoxy-3-oxopropyl)amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 171785558
tert-butyl 4-[1-[4-[cyano-(3-ethoxy-3-oxopropyl)amino]phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 163378058
tert-butyl 4-[[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 56515888
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenylmethoxycarbonylamino)benzoic acid
CID 165498809
tert-butyl 4-[4-amino-3-[[3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxy-3-oxopropyl]carbamoyl]phenyl]piperazine-1-carboxylate
CID 67211605
tert-butyl 4-(N-(2-ethoxy-2-oxoethyl)anilino)piperidine-1-carboxylate
CID 126511699
tert-butyl 4-[(3-ethoxy-3-oxopropyl)carbamoyl]piperazine-1-carboxylate
CID 127591993
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 4-[1-[3-chloro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carbonyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 158123645
tert-butyl 4-[2-[4-[3-(2-ethoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 19602665
ethyl 1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-4-carboxylate
CID 121443369

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[3-(benzylamino)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[3-(benzylamino)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate (CID 54446132) is tert-butyl 4-[1-[3-(benzylamino)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[3-(benzylamino)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[3-(benzylamino)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate is CCOC(=O)CCNC(=O)c1ccc(N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1NCc1ccccc1.
What is the InChIKey of tert-butyl 4-[1-[3-(benzylamino)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate?
The InChIKey is WRQLRFJALJVVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N4O5/c1-5-42-31(39)13-18-35-32(40)29-12-11-28(23-30(29)36-24-25-9-7-6-8-10-25)37-19-14-26(15-20-37)27-16-21-38(22-17-27)33(41)43-34(2,3)4/h6-12,23,26-27,36H,5,13-22,24H2,1-4H3,(H,35,40).
What are the key properties of tert-butyl 4-[1-[3-(benzylamino)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-[3-(benzylamino)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 592.78 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[3-(benzylamino)-4-[(3-ethoxy-3-oxopropyl)carbamoyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 54446132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).