1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-amine

C25H35FN4 — CID 155056966

IUPAC1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-amine
SMILESCc1cccc(F)c1CN1CC(c2ccc(N3CCN(C)CC3)cc2)C(N(C)C)C1
InChIInChI=1S/C25H35FN4/c1-19-6-5-7-24(26)22(19)16-29-17-23(25(18-29)27(2)3)20-8-10-21(11-9-20)30-14-12-28(4)13-15-30/h5-11,23,25H,12-18H2,1-4H3
InChIKeyKIYBUHVCPVJTJJ-UHFFFAOYSA-N
MW410.58 g/mol
LogP3.42
Rot. Bonds5

About 1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-amine

1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-amine (PubChem CID 155056966) has the molecular formula C25H35FN4 and a molecular weight of 410.58 g/mol. Its IUPAC name is 1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-amine
PubChem CID155056966
Molecular FormulaC25H35FN4
Molecular Weight410.58 g/mol
Exact Mass410.28
IUPAC Name1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-amine
SMILESCc1cccc(F)c1CN1CC(c2ccc(N3CCN(C)CC3)cc2)C(N(C)C)C1
InChIInChI=1S/C25H35FN4/c1-19-6-5-7-24(26)22(19)16-29-17-23(25(18-29)27(2)3)20-8-10-21(11-9-20)30-14-12-28(4)13-15-30/h5-11,23,25H,12-18H2,1-4H3
InChIKeyKIYBUHVCPVJTJJ-UHFFFAOYSA-N
XLogP3.42
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrrolidin-3-amine
CID 164725231
4-[4-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 154675372
3-[6-[4-[[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione
CID 154675583
N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]acetamide
CID 154675537
5-[2-[4-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-oxoethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 154675501
4-[[2-[4-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 154675552
N-[6-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide
CID 154675603
N-[6-[4-[4-[(4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]hexyl]-1-[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]azetidine-3-carboxamide
CID 164725243
N-[2-[2-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-6-yl]amino]acetamide
CID 154675598
(2S,4R)-1-[2-[[2-[2-[2-[4-[4-[(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl]phenyl]piperazin-1-yl]ethoxy]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155048063
tert-butyl 4-[4-[(3S,4R)-1-benzyl-4-(dimethylamino)pyrrolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 163403918
(3S,4R)-1-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770314

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-amine?
The IUPAC name of 1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-amine (CID 155056966) is 1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-amine?
The canonical SMILES for 1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-amine is Cc1cccc(F)c1CN1CC(c2ccc(N3CCN(C)CC3)cc2)C(N(C)C)C1.
What is the InChIKey of 1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-amine?
The InChIKey is KIYBUHVCPVJTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4/c1-19-6-5-7-24(26)22(19)16-29-17-23(25(18-29)27(2)3)20-8-10-21(11-9-20)30-14-12-28(4)13-15-30/h5-11,23,25H,12-18H2,1-4H3.
What are the key properties of 1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-amine?
1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-amine has a molecular weight of 410.58 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 155056966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).