N-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]acetamide

C22H27ClN2O4 — CID 110155509

IUPACN-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]acetamide
SMILESCOc1ccc(CN(C)[C@@H]2[C@@H](O)[C@H](Oc3ccccc3Cl)C[C@H]2NC(C)=O)cc1
InChIInChI=1S/C22H27ClN2O4/c1-14(26)24-18-12-20(29-19-7-5-4-6-17(19)23)22(27)21(18)25(2)13-15-8-10-16(28-3)11-9-15/h4-11,18,20-22,27H,12-13H2,1-3H3,(H,24,26)/t18-,20-,21+,22+/m1/s1
InChIKeyVCIIOBDIQKESLV-YJMBLLCNSA-N
MW418.92 g/mol
LogP2.87
Rot. Bonds7

About N-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]acetamide

N-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]acetamide (PubChem CID 110155509) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is N-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]acetamide
PubChem CID110155509
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC NameN-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]acetamide
SMILESCOc1ccc(CN(C)[C@@H]2[C@@H](O)[C@H](Oc3ccccc3Cl)C[C@H]2NC(C)=O)cc1
InChIInChI=1S/C22H27ClN2O4/c1-14(26)24-18-12-20(29-19-7-5-4-6-17(19)23)22(27)21(18)25(2)13-15-8-10-16(28-3)11-9-15/h4-11,18,20-22,27H,12-13H2,1-3H3,(H,24,26)/t18-,20-,21+,22+/m1/s1
InChIKeyVCIIOBDIQKESLV-YJMBLLCNSA-N
XLogP2.87
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]acetamide with MolForge

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Related Compounds

N-[[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-chlorophenyl]methyl]acetamide
CID 12376469
N-[[3-chloro-4-[3-[2-(2,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methyl]acetamide
CID 12376470
N-[[3-chloro-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]propanamide
CID 12376477
1-[[3-Chloro-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]-3-ethylurea
CID 12376503
(1R,2S,3R,5R)-3-amino-5-(3-fluorophenoxy)-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentan-1-ol
CID 110146172
4-[[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]amino]-4-oxobutanoic acid
CID 110146193
tert-butyl N-[(1R,2S,3R,4R)-4-(3-fluorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]carbamate
CID 110146210
tert-butyl N-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]carbamate
CID 110146230
5-[[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-2-[(4-fluorophenyl)methyl-methylamino]-3-hydroxycyclopentyl]amino]-5-oxopentanoic acid
CID 110148113
2-[2-[[(1R,2S,3R,4R)-2-[benzyl(methyl)amino]-4-(2-fluorophenoxy)-3-hydroxycyclopentyl]amino]-2-oxoethoxy]acetic acid
CID 110148117
(1R,2S,3R,5R)-3-amino-5-(4-fluorophenoxy)-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentan-1-ol
CID 110155471
(1R,2S,3R,5R)-3-amino-2-[(4-chlorophenyl)methyl-methylamino]-5-(4-fluorophenoxy)cyclopentan-1-ol
CID 110155472

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]acetamide?
The IUPAC name of N-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]acetamide (CID 110155509) is N-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]acetamide.
What is the SMILES notation for N-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]acetamide?
The canonical SMILES for N-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]acetamide is COc1ccc(CN(C)[C@@H]2[C@@H](O)[C@H](Oc3ccccc3Cl)C[C@H]2NC(C)=O)cc1.
What is the InChIKey of N-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]acetamide?
The InChIKey is VCIIOBDIQKESLV-YJMBLLCNSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-14(26)24-18-12-20(29-19-7-5-4-6-17(19)23)22(27)21(18)25(2)13-15-8-10-16(28-3)11-9-15/h4-11,18,20-22,27H,12-13H2,1-3H3,(H,24,26)/t18-,20-,21+,22+/m1/s1.
What are the key properties of N-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]acetamide?
N-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]acetamide has a molecular weight of 418.92 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R,4R)-4-(2-chlorophenoxy)-3-hydroxy-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentyl]acetamide is sourced from PubChem (CID 110155509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).