[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-(ethenylideneamino)butyl]carbamate

C27H41N3O5 — CID 59432718

IUPAC[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-(ethenylideneamino)butyl]carbamate
SMILESC=C=NCCCCNC(=O)O[C@@H]1CCN([C@@H]2CCCC[C@H]2OCCc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C27H41N3O5/c1-4-28-15-7-8-16-29-27(31)35-22-13-17-30(20-22)23-9-5-6-10-24(23)34-18-14-21-11-12-25(32-2)26(19-21)33-3/h11-12,19,22-24H,1,5-10,13-18,20H2,2-3H3,(H,29,31)/t22-,23-,24-/m1/s1
InChIKeySPHFHNOFDXQCLH-WXFUMESZSA-N
MW487.64 g/mol
LogP4.01
Rot. Bonds13

About [(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-(ethenylideneamino)butyl]carbamate

[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-(ethenylideneamino)butyl]carbamate (PubChem CID 59432718) has the molecular formula C27H41N3O5 and a molecular weight of 487.64 g/mol. Its IUPAC name is [(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-(ethenylideneamino)butyl]carbamate.

Molecular Properties

Compound Name[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-(ethenylideneamino)butyl]carbamate
PubChem CID59432718
Molecular FormulaC27H41N3O5
Molecular Weight487.64 g/mol
Exact Mass487.30
IUPAC Name[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-(ethenylideneamino)butyl]carbamate
SMILESC=C=NCCCCNC(=O)O[C@@H]1CCN([C@@H]2CCCC[C@H]2OCCc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C27H41N3O5/c1-4-28-15-7-8-16-29-27(31)35-22-13-17-30(20-22)23-9-5-6-10-24(23)34-18-14-21-11-12-25(32-2)26(19-21)33-3/h11-12,19,22-24H,1,5-10,13-18,20H2,2-3H3,(H,29,31)/t22-,23-,24-/m1/s1
InChIKeySPHFHNOFDXQCLH-WXFUMESZSA-N
XLogP4.01
TPSA81.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-(4-bromobutyl)carbamate
CID 89040207
[1-[2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] acetate
CID 66877779
[(3S)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate
CID 67314410
[(3R)-1-[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] 2-(dimethylamino)acetate
CID 67314134
[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-[[4-chloro-3-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]amino]butyl]carbamate
CID 59432652
(3R)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 11268116
(3R)-1-[(1R,2S)-2-[2-[3,4-di((113C)methoxy)phenyl]ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 11639643
1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol
CID 59679744
[(3S)-1-[(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxymethyl dihydrogen phosphate
CID 67314911
(3R)-1-[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol;hydrochloride
CID 11773573
(3R)-1-[(1S,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]-3-phenylmethoxypyrrolidine
CID 58637354
2-[[7-[1-[(1S,2S)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl]oxy-7-oxoheptanoyl]-methylamino]ethanesulfonic acid
CID 87353015

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-(ethenylideneamino)butyl]carbamate?
The IUPAC name of [(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-(ethenylideneamino)butyl]carbamate (CID 59432718) is [(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-(ethenylideneamino)butyl]carbamate.
What is the SMILES notation for [(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-(ethenylideneamino)butyl]carbamate?
The canonical SMILES for [(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-(ethenylideneamino)butyl]carbamate is C=C=NCCCCNC(=O)O[C@@H]1CCN([C@@H]2CCCC[C@H]2OCCc2ccc(OC)c(OC)c2)C1.
What is the InChIKey of [(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-(ethenylideneamino)butyl]carbamate?
The InChIKey is SPHFHNOFDXQCLH-WXFUMESZSA-N. The full InChI is InChI=1S/C27H41N3O5/c1-4-28-15-7-8-16-29-27(31)35-22-13-17-30(20-22)23-9-5-6-10-24(23)34-18-14-21-11-12-25(32-2)26(19-21)33-3/h11-12,19,22-24H,1,5-10,13-18,20H2,2-3H3,(H,29,31)/t22-,23-,24-/m1/s1.
What are the key properties of [(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-(ethenylideneamino)butyl]carbamate?
[(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-(ethenylideneamino)butyl]carbamate has a molecular weight of 487.64 g/mol, XLogP of 4.01, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-yl] N-[4-(ethenylideneamino)butyl]carbamate is sourced from PubChem (CID 59432718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).