N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)acetamide

C21H27N3O3 — CID 109003193

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)acetamide
SMILESCOc1ccc(CNC(=O)CNc2ccc(N3CCCC3)cc2)cc1OC
InChIInChI=1S/C21H27N3O3/c1-26-19-10-5-16(13-20(19)27-2)14-23-21(25)15-22-17-6-8-18(9-7-17)24-11-3-4-12-24/h5-10,13,22H,3-4,11-12,14-15H2,1-2H3,(H,23,25)
InChIKeyKGWHHVXOYRVNAY-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.03
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)acetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)acetamide (PubChem CID 109003193) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)acetamide
PubChem CID109003193
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)acetamide
SMILESCOc1ccc(CNC(=O)CNc2ccc(N3CCCC3)cc2)cc1OC
InChIInChI=1S/C21H27N3O3/c1-26-19-10-5-16(13-20(19)27-2)14-23-21(25)15-22-17-6-8-18(9-7-17)24-11-3-4-12-24/h5-10,13,22H,3-4,11-12,14-15H2,1-2H3,(H,23,25)
InChIKeyKGWHHVXOYRVNAY-UHFFFAOYSA-N
XLogP3.03
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 109009591
2-[4-(diethylamino)anilino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 109003192
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)acetamide
CID 55565313
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylanilino)acetamide
CID 108998857
2-(3,5-dichloroanilino)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 26417644
N-[(4-methoxyphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]acetamide
CID 108998649
(2S)-2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-piperidin-1-ylphenyl)propanamide
CID 41236259
N-[2-(2-methoxyphenyl)ethyl]-2-(4-piperidin-1-ylanilino)acetamide
CID 37222450
2-(3-acetamidoanilino)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 109003188
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylbenzamide
CID 110295138
N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide
CID 108896757
N'-(3,4-dimethoxyphenyl)-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]oxamide
CID 16892103

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)acetamide (CID 109003193) is N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)acetamide is COc1ccc(CNC(=O)CNc2ccc(N3CCCC3)cc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)acetamide?
The InChIKey is KGWHHVXOYRVNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-26-19-10-5-16(13-20(19)27-2)14-23-21(25)15-22-17-6-8-18(9-7-17)24-11-3-4-12-24/h5-10,13,22H,3-4,11-12,14-15H2,1-2H3,(H,23,25).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)acetamide has a molecular weight of 369.47 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)acetamide is sourced from PubChem (CID 109003193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).