N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-(4-methylphenoxy)acetamide

C23H32N3O2+ — CID 7496544

IUPACN-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)cc1
InChIInChI=1S/C23H31N3O2/c1-18-6-12-21(13-7-18)28-17-23(27)24-16-22(26-14-4-5-15-26)19-8-10-20(11-9-19)25(2)3/h6-13,22H,4-5,14-17H2,1-3H3,(H,24,27)/p+1/t22-/m0/s1
InChIKeyNXLZANJHBLDPTQ-QFIPXVFZSA-O
MW382.53 g/mol
LogP1.98
Rot. Bonds8

About N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-(4-methylphenoxy)acetamide

N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-(4-methylphenoxy)acetamide (PubChem CID 7496544) has the molecular formula C23H32N3O2+ and a molecular weight of 382.53 g/mol. Its IUPAC name is N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-(4-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-(4-methylphenoxy)acetamide
PubChem CID7496544
Molecular FormulaC23H32N3O2+
Molecular Weight382.53 g/mol
Exact Mass382.25
IUPAC NameN-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)cc1
InChIInChI=1S/C23H31N3O2/c1-18-6-12-21(13-7-18)28-17-23(27)24-16-22(26-14-4-5-15-26)19-8-10-20(11-9-19)25(2)3/h6-13,22H,4-5,14-17H2,1-3H3,(H,24,27)/p+1/t22-/m0/s1
InChIKeyNXLZANJHBLDPTQ-QFIPXVFZSA-O
XLogP1.98
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(4-methylphenoxy)acetamide
CID 7496943
[2-[[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]amino]-2-oxoethyl] 2-methylpropanoate
CID 7496519
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-methylbenzamide
CID 7496511
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-(4-methylphenoxy)acetamide
CID 43956116
1-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methylphenyl)urea
CID 7496614
2-(4-bromophenoxy)-N-[(2R)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]acetamide
CID 8799066
N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-2-naphthalen-2-yloxyacetamide
CID 7594380
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-2-naphthalen-2-yloxyacetamide
CID 7594382
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2,2-dimethylpropanamide
CID 7496443
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-2-(2-methoxyphenoxy)acetamide
CID 7496961
2-(3,4-dimethoxyphenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]acetamide
CID 7496484
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]cyclopentanecarboxamide
CID 7496290

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-(4-methylphenoxy)acetamide?
The IUPAC name of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-(4-methylphenoxy)acetamide (CID 7496544) is N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-(4-methylphenoxy)acetamide.
What is the SMILES notation for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-(4-methylphenoxy)acetamide?
The canonical SMILES for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-(4-methylphenoxy)acetamide is Cc1ccc(OCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCCC2)cc1.
What is the InChIKey of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-(4-methylphenoxy)acetamide?
The InChIKey is NXLZANJHBLDPTQ-QFIPXVFZSA-O. The full InChI is InChI=1S/C23H31N3O2/c1-18-6-12-21(13-7-18)28-17-23(27)24-16-22(26-14-4-5-15-26)19-8-10-20(11-9-19)25(2)3/h6-13,22H,4-5,14-17H2,1-3H3,(H,24,27)/p+1/t22-/m0/s1.
What are the key properties of N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-(4-methylphenoxy)acetamide?
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-(4-methylphenoxy)acetamide has a molecular weight of 382.53 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-2-(4-methylphenoxy)acetamide is sourced from PubChem (CID 7496544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).