4-butoxy-2-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]benzaldehyde

C25H34FN3O2 — CID 89335384

IUPAC4-butoxy-2-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]benzaldehyde
SMILESCCCCOc1ccc(C=O)c(CCNc2ccc(N3CCC(N(C)C)C3)c(F)c2)c1
InChIInChI=1S/C25H34FN3O2/c1-4-5-14-31-23-8-6-20(18-30)19(15-23)10-12-27-21-7-9-25(24(26)16-21)29-13-11-22(17-29)28(2)3/h6-9,15-16,18,22,27H,4-5,10-14,17H2,1-3H3
InChIKeyPXPFKZGJMMNERY-UHFFFAOYSA-N
MW427.56 g/mol
LogP4.61
Rot. Bonds11

About 4-butoxy-2-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]benzaldehyde

4-butoxy-2-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]benzaldehyde (PubChem CID 89335384) has the molecular formula C25H34FN3O2 and a molecular weight of 427.56 g/mol. Its IUPAC name is 4-butoxy-2-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]benzaldehyde.

Molecular Properties

Compound Name4-butoxy-2-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]benzaldehyde
PubChem CID89335384
Molecular FormulaC25H34FN3O2
Molecular Weight427.56 g/mol
Exact Mass427.26
IUPAC Name4-butoxy-2-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]benzaldehyde
SMILESCCCCOc1ccc(C=O)c(CCNc2ccc(N3CCC(N(C)C)C3)c(F)c2)c1
InChIInChI=1S/C25H34FN3O2/c1-4-5-14-31-23-8-6-20(18-30)19(15-23)10-12-27-21-7-9-25(24(26)16-21)29-13-11-22(17-29)28(2)3/h6-9,15-16,18,22,27H,4-5,10-14,17H2,1-3H3
InChIKeyPXPFKZGJMMNERY-UHFFFAOYSA-N
XLogP4.61
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-methylpropoxy)benzaldehyde
CID 143525693
2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-phenylethynyl)benzaldehyde
CID 88991516
4-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3-fluoro-N-methylbenzamide
CID 58867572
5-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylpyridine-2-carboxamide;molecular hydrogen
CID 161415535
4-butoxy-N-[4-[3-[3-(dimethylamino)propyl-methylamino]pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide
CID 58867215
tert-butyl N-[1-[4-[(4-butoxybenzoyl)-propan-2-ylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58866556
4-butoxy-2-ethylbenzaldehyde
CID 89039391
tert-butyl N-[1-[4-[(4-butoxybenzoyl)-methylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen
CID 159589236
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methyl-4-(3-methylbutoxy)benzamide;molecular hydrogen
CID 157276516
6-butoxy-2-[3-fluoro-4-[(3R)-3-[methyl(2-methylsulfonylethyl)amino]pyrrolidin-1-yl]phenyl]-3,4-dihydroisoquinolin-1-one
CID 24859709
tert-butyl N-[1-[4-[(4-butoxybenzoyl)amino]-2-fluorophenyl]pyrrolidin-3-yl]carbamate
CID 58866916
4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide
CID 58867425

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]benzaldehyde?
The IUPAC name of 4-butoxy-2-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]benzaldehyde (CID 89335384) is 4-butoxy-2-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]benzaldehyde.
What is the SMILES notation for 4-butoxy-2-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]benzaldehyde?
The canonical SMILES for 4-butoxy-2-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]benzaldehyde is CCCCOc1ccc(C=O)c(CCNc2ccc(N3CCC(N(C)C)C3)c(F)c2)c1.
What is the InChIKey of 4-butoxy-2-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]benzaldehyde?
The InChIKey is PXPFKZGJMMNERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O2/c1-4-5-14-31-23-8-6-20(18-30)19(15-23)10-12-27-21-7-9-25(24(26)16-21)29-13-11-22(17-29)28(2)3/h6-9,15-16,18,22,27H,4-5,10-14,17H2,1-3H3.
What are the key properties of 4-butoxy-2-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]benzaldehyde?
4-butoxy-2-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]benzaldehyde has a molecular weight of 427.56 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]benzaldehyde is sourced from PubChem (CID 89335384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).