4-(2-aminoethyl)-N-[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]-N-methylbenzamide

C21H26N2O3 — CID 110147140

IUPAC4-(2-aminoethyl)-N-[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(CCN)cc1)[C@@H]1CC[C@H](Oc2ccccc2)[C@H]1O
InChIInChI=1S/C21H26N2O3/c1-23(21(25)16-9-7-15(8-10-16)13-14-22)18-11-12-19(20(18)24)26-17-5-3-2-4-6-17/h2-10,18-20,24H,11-14,22H2,1H3/t18-,19+,20+/m1/s1
InChIKeyCIZJRYFIKSXDTK-AABGKKOBSA-N
MW354.45 g/mol
LogP2.23
Rot. Bonds6

About 4-(2-aminoethyl)-N-[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]-N-methylbenzamide

4-(2-aminoethyl)-N-[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]-N-methylbenzamide (PubChem CID 110147140) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-(2-aminoethyl)-N-[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-(2-aminoethyl)-N-[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]-N-methylbenzamide
PubChem CID110147140
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name4-(2-aminoethyl)-N-[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(CCN)cc1)[C@@H]1CC[C@H](Oc2ccccc2)[C@H]1O
InChIInChI=1S/C21H26N2O3/c1-23(21(25)16-9-7-15(8-10-16)13-14-22)18-11-12-19(20(18)24)26-17-5-3-2-4-6-17/h2-10,18-20,24H,11-14,22H2,1H3/t18-,19+,20+/m1/s1
InChIKeyCIZJRYFIKSXDTK-AABGKKOBSA-N
XLogP2.23
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-N-[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]-N-methylbenzamide?
The IUPAC name of 4-(2-aminoethyl)-N-[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]-N-methylbenzamide (CID 110147140) is 4-(2-aminoethyl)-N-[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]-N-methylbenzamide.
What is the SMILES notation for 4-(2-aminoethyl)-N-[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]-N-methylbenzamide?
The canonical SMILES for 4-(2-aminoethyl)-N-[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]-N-methylbenzamide is CN(C(=O)c1ccc(CCN)cc1)[C@@H]1CC[C@H](Oc2ccccc2)[C@H]1O.
What is the InChIKey of 4-(2-aminoethyl)-N-[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]-N-methylbenzamide?
The InChIKey is CIZJRYFIKSXDTK-AABGKKOBSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-23(21(25)16-9-7-15(8-10-16)13-14-22)18-11-12-19(20(18)24)26-17-5-3-2-4-6-17/h2-10,18-20,24H,11-14,22H2,1H3/t18-,19+,20+/m1/s1.
What are the key properties of 4-(2-aminoethyl)-N-[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]-N-methylbenzamide?
4-(2-aminoethyl)-N-[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]-N-methylbenzamide has a molecular weight of 354.45 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-N-[(1R,2S,3S)-2-hydroxy-3-phenoxycyclopentyl]-N-methylbenzamide is sourced from PubChem (CID 110147140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).