2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-methylcarbamate

C37H49ClN4O5 — CID 91485801

IUPAC2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-methylcarbamate
SMILESCCc1cccc(-c2c(Cl)cccc2[C@H](OCCOC(=O)NC)[C@@H]2CCCN(C(=O)NC[C@H](CCc3ccc(OC)cc3)NC)C2)c1
InChIInChI=1S/C37H49ClN4O5/c1-5-26-9-6-10-28(23-26)34-32(12-7-13-33(34)38)35(46-21-22-47-37(44)40-3)29-11-8-20-42(25-29)36(43)41-24-30(39-2)17-14-27-15-18-31(45-4)19-16-27/h6-7,9-10,12-13,15-16,18-19,23,29-30,35,39H,5,8,11,14,17,20-22,24-25H2,1-4H3,(H,40,44)(H,41,43)/t29-,30+,35-/m1/s1
InChIKeyWKJHVSJCGYLLQC-WFLWKIQJSA-N
MW665.28 g/mol
LogP6.63
Rot. Bonds15

About 2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-methylcarbamate

2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-methylcarbamate (PubChem CID 91485801) has the molecular formula C37H49ClN4O5 and a molecular weight of 665.28 g/mol. Its IUPAC name is 2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-methylcarbamate.

Molecular Properties

Compound Name2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-methylcarbamate
PubChem CID91485801
Molecular FormulaC37H49ClN4O5
Molecular Weight665.28 g/mol
Exact Mass664.34
IUPAC Name2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-methylcarbamate
SMILESCCc1cccc(-c2c(Cl)cccc2[C@H](OCCOC(=O)NC)[C@@H]2CCCN(C(=O)NC[C@H](CCc3ccc(OC)cc3)NC)C2)c1
InChIInChI=1S/C37H49ClN4O5/c1-5-26-9-6-10-28(23-26)34-32(12-7-13-33(34)38)35(46-21-22-47-37(44)40-3)29-11-8-20-42(25-29)36(43)41-24-30(39-2)17-14-27-15-18-31(45-4)19-16-27/h6-7,9-10,12-13,15-16,18-19,23,29-30,35,39H,5,8,11,14,17,20-22,24-25H2,1-4H3,(H,40,44)(H,41,43)/t29-,30+,35-/m1/s1
InChIKeyWKJHVSJCGYLLQC-WFLWKIQJSA-N
XLogP6.63
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.28
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-methylcarbamate?
The IUPAC name of 2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-methylcarbamate (CID 91485801) is 2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-methylcarbamate.
What is the SMILES notation for 2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-methylcarbamate?
The canonical SMILES for 2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-methylcarbamate is CCc1cccc(-c2c(Cl)cccc2[C@H](OCCOC(=O)NC)[C@@H]2CCCN(C(=O)NC[C@H](CCc3ccc(OC)cc3)NC)C2)c1.
What is the InChIKey of 2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-methylcarbamate?
The InChIKey is WKJHVSJCGYLLQC-WFLWKIQJSA-N. The full InChI is InChI=1S/C37H49ClN4O5/c1-5-26-9-6-10-28(23-26)34-32(12-7-13-33(34)38)35(46-21-22-47-37(44)40-3)29-11-8-20-42(25-29)36(43)41-24-30(39-2)17-14-27-15-18-31(45-4)19-16-27/h6-7,9-10,12-13,15-16,18-19,23,29-30,35,39H,5,8,11,14,17,20-22,24-25H2,1-4H3,(H,40,44)(H,41,43)/t29-,30+,35-/m1/s1.
What are the key properties of 2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-methylcarbamate?
2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-methylcarbamate has a molecular weight of 665.28 g/mol, XLogP of 6.63, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-[3-chloro-2-(3-ethylphenyl)phenyl]-[(3R)-1-[[(2S)-4-(4-methoxyphenyl)-2-(methylamino)butyl]carbamoyl]piperidin-3-yl]methoxy]ethyl N-methylcarbamate is sourced from PubChem (CID 91485801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).