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

C25H34FN3O2 — CID 143525693

IUPAC2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-methylpropoxy)benzaldehyde
SMILESCC(C)COc1ccc(C=O)c(CCNc2ccc(N3CC[C@@H](N(C)C)C3)c(F)c2)c1
InChIInChI=1S/C25H34FN3O2/c1-18(2)17-31-23-7-5-20(16-30)19(13-23)9-11-27-21-6-8-25(24(26)14-21)29-12-10-22(15-29)28(3)4/h5-8,13-14,16,18,22,27H,9-12,15,17H2,1-4H3/t22-/m1/s1
InChIKeyHDGSVACQWMEYIA-JOCHJYFZSA-N
MW427.56 g/mol
LogP4.47
Rot. Bonds10

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

2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-methylpropoxy)benzaldehyde (PubChem CID 143525693) has the molecular formula C25H34FN3O2 and a molecular weight of 427.56 g/mol. Its IUPAC name is 2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-methylpropoxy)benzaldehyde.

Molecular Properties

Compound Name2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-methylpropoxy)benzaldehyde
PubChem CID143525693
Molecular FormulaC25H34FN3O2
Molecular Weight427.56 g/mol
Exact Mass427.26
IUPAC Name2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-methylpropoxy)benzaldehyde
SMILESCC(C)COc1ccc(C=O)c(CCNc2ccc(N3CC[C@@H](N(C)C)C3)c(F)c2)c1
InChIInChI=1S/C25H34FN3O2/c1-18(2)17-31-23-7-5-20(16-30)19(13-23)9-11-27-21-6-8-25(24(26)14-21)29-12-10-22(15-29)28(3)4/h5-8,13-14,16,18,22,27H,9-12,15,17H2,1-4H3/t22-/m1/s1
InChIKeyHDGSVACQWMEYIA-JOCHJYFZSA-N
XLogP4.47
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 54.47
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'}

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Related Compounds

4-butoxy-2-[2-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]benzaldehyde
CID 89335384
2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-phenylethynyl)benzaldehyde
CID 88991516
tert-butyl N-[1-[2-fluoro-4-[methyl-[4-(2-methylpropoxy)benzoyl]amino]phenyl]pyrrolidin-3-yl]-N-methylcarbamate;molecular hydrogen
CID 159475923
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methyl-4-(3-methylbutoxy)benzamide;molecular hydrogen
CID 157276516
4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide
CID 58867425
4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid
CID 63164456
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
6-(cyclopropylmethoxy)-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3,4-dihydroisoquinolin-1-one
CID 24859712
tert-butyl N-[1-[4-[(4-butoxybenzoyl)-propan-2-ylamino]-2-fluorophenyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58866556
4-butoxy-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-3-fluoro-N-methylbenzamide
CID 58867572
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-2-[4-(2-methylpropoxy)phenyl]acetamide
CID 58867261
1-[2-fluoro-4-(3-methylbutoxy)phenyl]piperidin-4-amine
CID 65202409

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-methylpropoxy)benzaldehyde?
The IUPAC name of 2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-methylpropoxy)benzaldehyde (CID 143525693) is 2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-methylpropoxy)benzaldehyde.
What is the SMILES notation for 2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-methylpropoxy)benzaldehyde?
The canonical SMILES for 2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-methylpropoxy)benzaldehyde is CC(C)COc1ccc(C=O)c(CCNc2ccc(N3CC[C@@H](N(C)C)C3)c(F)c2)c1.
What is the InChIKey of 2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-methylpropoxy)benzaldehyde?
The InChIKey is HDGSVACQWMEYIA-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H34FN3O2/c1-18(2)17-31-23-7-5-20(16-30)19(13-23)9-11-27-21-6-8-25(24(26)14-21)29-12-10-22(15-29)28(3)4/h5-8,13-14,16,18,22,27H,9-12,15,17H2,1-4H3/t22-/m1/s1.
What are the key properties of 2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-methylpropoxy)benzaldehyde?
2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-methylpropoxy)benzaldehyde has a molecular weight of 427.56 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3-fluoroanilino]ethyl]-4-(2-methylpropoxy)benzaldehyde is sourced from PubChem (CID 143525693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).