N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethyl]-3-ethoxyaniline

C29H45N3O — CID 54530782

IUPACN,N-dibutyl-4-[[4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethyl]-3-ethoxyaniline
SMILESCCCCN(CCCC)c1ccc(C(c2ccc(N(C)C)cc2)N2CCCC2)c(OCC)c1
InChIInChI=1S/C29H45N3O/c1-6-9-19-31(20-10-7-2)26-17-18-27(28(23-26)33-8-3)29(32-21-11-12-22-32)24-13-15-25(16-14-24)30(4)5/h13-18,23,29H,6-12,19-22H2,1-5H3
InChIKeyYWJHPOTXCJCLOK-UHFFFAOYSA-N
MW451.70 g/mol
LogP6.74
Rot. Bonds13

About N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethyl]-3-ethoxyaniline

N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethyl]-3-ethoxyaniline (PubChem CID 54530782) has the molecular formula C29H45N3O and a molecular weight of 451.70 g/mol. Its IUPAC name is N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethyl]-3-ethoxyaniline.

Molecular Properties

Compound NameN,N-dibutyl-4-[[4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethyl]-3-ethoxyaniline
PubChem CID54530782
Molecular FormulaC29H45N3O
Molecular Weight451.70 g/mol
Exact Mass451.36
IUPAC NameN,N-dibutyl-4-[[4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethyl]-3-ethoxyaniline
SMILESCCCCN(CCCC)c1ccc(C(c2ccc(N(C)C)cc2)N2CCCC2)c(OCC)c1
InChIInChI=1S/C29H45N3O/c1-6-9-19-31(20-10-7-2)26-17-18-27(28(23-26)33-8-3)29(32-21-11-12-22-32)24-13-15-25(16-14-24)30(4)5/h13-18,23,29H,6-12,19-22H2,1-5H3
InChIKeyYWJHPOTXCJCLOK-UHFFFAOYSA-N
XLogP6.74
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.70
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Related Compounds

N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-methoxymethyl]-3-methylaniline
CID 18998076
4-[[4-(dibutylamino)phenyl]-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
CID 15131768
1-[[4-(dimethylamino)phenyl]-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4539521
1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5228885
N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-(1H-indol-2-yl)methyl]-3-methylaniline
CID 18998057
4-[[4-(dimethylamino)phenyl]-[(4-propylphenyl)methoxy]methyl]-3-ethoxy-N,N-diethylaniline
CID 18998123
4-[[[4-(diethylamino)-2-ethoxyphenyl]-[4-(diethylamino)phenyl]methoxy]-[4-(diethylamino)phenyl]methyl]-3-ethoxy-N,N-diethylaniline
CID 18998185
4-[1H-indol-3-yl(piperidin-1-yl)methyl]-N,N-dimethylaniline
CID 110453280
1-[[4-(dimethylamino)phenyl]-piperidin-1-ylmethyl]naphthalen-2-ol
CID 45378573
1-[(2,5-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
CID 4242263
1-[[4-(dimethylamino)phenyl]-(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3402822
1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3607159

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethyl]-3-ethoxyaniline?
The IUPAC name of N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethyl]-3-ethoxyaniline (CID 54530782) is N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethyl]-3-ethoxyaniline.
What is the SMILES notation for N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethyl]-3-ethoxyaniline?
The canonical SMILES for N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethyl]-3-ethoxyaniline is CCCCN(CCCC)c1ccc(C(c2ccc(N(C)C)cc2)N2CCCC2)c(OCC)c1.
What is the InChIKey of N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethyl]-3-ethoxyaniline?
The InChIKey is YWJHPOTXCJCLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O/c1-6-9-19-31(20-10-7-2)26-17-18-27(28(23-26)33-8-3)29(32-21-11-12-22-32)24-13-15-25(16-14-24)30(4)5/h13-18,23,29H,6-12,19-22H2,1-5H3.
What are the key properties of N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethyl]-3-ethoxyaniline?
N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethyl]-3-ethoxyaniline has a molecular weight of 451.70 g/mol, XLogP of 6.74, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-pyrrolidin-1-ylmethyl]-3-ethoxyaniline is sourced from PubChem (CID 54530782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).