ethyl 1-[[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylate

C37H46N4O5 — CID 57459432

IUPACethyl 1-[[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccc(C(=O)N(C)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C37H46N4O5/c1-3-45-36(43)31-17-21-41(22-18-31)27-28-13-15-30(16-14-28)35(42)39(2)25-26-40-23-19-32(20-24-40)46-37(44)38-34-12-8-7-11-33(34)29-9-5-4-6-10-29/h4-16,31-32H,3,17-27H2,1-2H3,(H,38,44)
InChIKeyCSNCPSZDXJLFFJ-UHFFFAOYSA-N
MW626.80 g/mol
LogP5.91
Rot. Bonds11

About ethyl 1-[[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylate

ethyl 1-[[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylate (PubChem CID 57459432) has the molecular formula C37H46N4O5 and a molecular weight of 626.80 g/mol. Its IUPAC name is ethyl 1-[[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylate
PubChem CID57459432
Molecular FormulaC37H46N4O5
Molecular Weight626.80 g/mol
Exact Mass626.35
IUPAC Nameethyl 1-[[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccc(C(=O)N(C)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C37H46N4O5/c1-3-45-36(43)31-17-21-41(22-18-31)27-28-13-15-30(16-14-28)35(42)39(2)25-26-40-23-19-32(20-24-40)46-37(44)38-34-12-8-7-11-33(34)29-9-5-4-6-10-29/h4-16,31-32H,3,17-27H2,1-2H3,(H,38,44)
InChIKeyCSNCPSZDXJLFFJ-UHFFFAOYSA-N
XLogP5.91
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.80
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylate with MolForge

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Related Compounds

[1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 15984903
[1-[2-[[4-[[4-[(2-amino-2-oxoethyl)carbamoyl]piperidin-1-yl]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11856913
[1-[2-[[4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 15984337
[1-[2-[[4-[(5-carbamoyl-1,3-dihydroisoindol-2-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 145281904
[1-[2-[[4-[(2-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11284835
[(3aR,6aS)-2-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl] N-(2-phenylphenyl)carbamate
CID 174890346
[1-[2-[[4-[(cyclopropanecarbonylamino)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 15984840
[1-[2-[[4-[[bis(2-ethoxyethyl)amino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 15985016
4-[[[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamoyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 66671694
[1-[2-[6-[benzyl-[[4-[methyl(propyl)carbamoyl]phenyl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66803770
[1-[2-[[4-[[(2-methoxyphenyl)methylamino]methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11997494
benzyl N-methyl-N-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamate
CID 58058123

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylate (CID 57459432) is ethyl 1-[[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2ccc(C(=O)N(C)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)CC1.
What is the InChIKey of ethyl 1-[[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is CSNCPSZDXJLFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O5/c1-3-45-36(43)31-17-21-41(22-18-31)27-28-13-15-30(16-14-28)35(42)39(2)25-26-40-23-19-32(20-24-40)46-37(44)38-34-12-8-7-11-33(34)29-9-5-4-6-10-29/h4-16,31-32H,3,17-27H2,1-2H3,(H,38,44).
What are the key properties of ethyl 1-[[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylate?
ethyl 1-[[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 626.80 g/mol, XLogP of 5.91, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]carbamoyl]phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 57459432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).