1-[[4-(dimethylamino)phenyl]-(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C23H30N2O4 — CID 3402822

IUPAC1-[[4-(dimethylamino)phenyl]-(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1cc(C(c2ccc(N(C)C)cc2)N2CCCC2C(=O)O)ccc1OC
InChIInChI=1S/C23H30N2O4/c1-5-29-21-15-17(10-13-20(21)28-4)22(25-14-6-7-19(25)23(26)27)16-8-11-18(12-9-16)24(2)3/h8-13,15,19,22H,5-7,14H2,1-4H3,(H,26,27)
InChIKeyILKZSWGXXJWOBM-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.80
Rot. Bonds8

About 1-[[4-(dimethylamino)phenyl]-(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[[4-(dimethylamino)phenyl]-(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3402822) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]-(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]-(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3402822
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name1-[[4-(dimethylamino)phenyl]-(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1cc(C(c2ccc(N(C)C)cc2)N2CCCC2C(=O)O)ccc1OC
InChIInChI=1S/C23H30N2O4/c1-5-29-21-15-17(10-13-20(21)28-4)22(25-14-6-7-19(25)23(26)27)16-8-11-18(12-9-16)24(2)3/h8-13,15,19,22H,5-7,14H2,1-4H3,(H,26,27)
InChIKeyILKZSWGXXJWOBM-UHFFFAOYSA-N
XLogP3.80
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3607159
1-[(3-ethoxy-4-methoxyphenyl)-(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4653213
1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 3313050
1-[(3-ethoxy-4-methoxyphenyl)-(4-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 3543800
1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 4029513
1-[(4-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5180897
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4029516
1-[(4-ethoxy-3-methoxyphenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4299590
1-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3945279
1-[(2,6-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3908765
1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4213777
1-[(3,4-diethoxyphenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3593709

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]-(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]-(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3402822) is 1-[[4-(dimethylamino)phenyl]-(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]-(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]-(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is CCOc1cc(C(c2ccc(N(C)C)cc2)N2CCCC2C(=O)O)ccc1OC.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]-(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ILKZSWGXXJWOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-5-29-21-15-17(10-13-20(21)28-4)22(25-14-6-7-19(25)23(26)27)16-8-11-18(12-9-16)24(2)3/h8-13,15,19,22H,5-7,14H2,1-4H3,(H,26,27).
What are the key properties of 1-[[4-(dimethylamino)phenyl]-(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[[4-(dimethylamino)phenyl]-(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 398.50 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]-(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3402822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).