N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide

C20H30N2O4 — CID 110145734

IUPACN-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
SMILESCO[C@@H]1CCC[C@@H](NC(=O)c2ccc(OCCN3CCCC3)cc2)[C@H]1O
InChIInChI=1S/C20H30N2O4/c1-25-18-6-4-5-17(19(18)23)21-20(24)15-7-9-16(10-8-15)26-14-13-22-11-2-3-12-22/h7-10,17-19,23H,2-6,11-14H2,1H3,(H,21,24)/t17-,18-,19-/m1/s1
InChIKeyLYVSNDXCDYBQDC-GUDVDZBRSA-N
MW362.47 g/mol
LogP1.82
Rot. Bonds7

About N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide

N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide (PubChem CID 110145734) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
PubChem CID110145734
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC NameN-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
SMILESCO[C@@H]1CCC[C@@H](NC(=O)c2ccc(OCCN3CCCC3)cc2)[C@H]1O
InChIInChI=1S/C20H30N2O4/c1-25-18-6-4-5-17(19(18)23)21-20(24)15-7-9-16(10-8-15)26-14-13-22-11-2-3-12-22/h7-10,17-19,23H,2-6,11-14H2,1H3,(H,21,24)/t17-,18-,19-/m1/s1
InChIKeyLYVSNDXCDYBQDC-GUDVDZBRSA-N
XLogP1.82
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2R,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 110154641
4-(2-aminoethoxy)-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclopentyl]benzamide
CID 110145638
N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 45360401
N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]pyridine-4-carboxamide
CID 110125491
4-(2-methoxyethoxy)-N-[(1R,2S)-2-(piperidin-1-ylmethyl)cyclohexyl]benzamide
CID 24873264
4-(2-pyrrolidin-1-ylethoxy)benzohydrazide
CID 63570602
N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide
CID 11373344
4-[2-(4-methylazepan-1-yl)ethoxy]benzohydrazide
CID 63625792
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
N-[1-[2-(4-methoxyphenoxy)ethyl]piperidin-4-yl]benzamide
CID 33103457
N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]benzamide
CID 19883436
N-[(3S,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]benzamide
CID 54534798

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide?
The IUPAC name of N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide (CID 110145734) is N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide.
What is the SMILES notation for N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide?
The canonical SMILES for N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide is CO[C@@H]1CCC[C@@H](NC(=O)c2ccc(OCCN3CCCC3)cc2)[C@H]1O.
What is the InChIKey of N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide?
The InChIKey is LYVSNDXCDYBQDC-GUDVDZBRSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-25-18-6-4-5-17(19(18)23)21-20(24)15-7-9-16(10-8-15)26-14-13-22-11-2-3-12-22/h7-10,17-19,23H,2-6,11-14H2,1H3,(H,21,24)/t17-,18-,19-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide?
N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide has a molecular weight of 362.47 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide is sourced from PubChem (CID 110145734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).