4-N-[2-[[3-(2-aminoethyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1H-benzimidazol-5-yl]-2-(aminomethyl)-4-N-fluoro-1-N-methylbenzene-1,4-diamine

C22H32FN7 — CID 163266244

IUPAC4-N-[2-[[3-(2-aminoethyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1H-benzimidazol-5-yl]-2-(aminomethyl)-4-N-fluoro-1-N-methylbenzene-1,4-diamine
SMILESCNc1ccc(N(F)c2ccc3c(c2)NC(CN2CCC(CCN)C2)N3)cc1CN
InChIInChI=1S/C22H32FN7/c1-26-19-4-2-17(10-16(19)12-25)30(23)18-3-5-20-21(11-18)28-22(27-20)14-29-9-7-15(13-29)6-8-24/h2-5,10-11,15,22,26-28H,6-9,12-14,24-25H2,1H3
InChIKeyFKFXTYHYBWVPOP-UHFFFAOYSA-N
MW413.55 g/mol
LogP3.04
Rot. Bonds8

About 4-N-[2-[[3-(2-aminoethyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1H-benzimidazol-5-yl]-2-(aminomethyl)-4-N-fluoro-1-N-methylbenzene-1,4-diamine

4-N-[2-[[3-(2-aminoethyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1H-benzimidazol-5-yl]-2-(aminomethyl)-4-N-fluoro-1-N-methylbenzene-1,4-diamine (PubChem CID 163266244) has the molecular formula C22H32FN7 and a molecular weight of 413.55 g/mol. Its IUPAC name is 4-N-[2-[[3-(2-aminoethyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1H-benzimidazol-5-yl]-2-(aminomethyl)-4-N-fluoro-1-N-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-[[3-(2-aminoethyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1H-benzimidazol-5-yl]-2-(aminomethyl)-4-N-fluoro-1-N-methylbenzene-1,4-diamine
PubChem CID163266244
Molecular FormulaC22H32FN7
Molecular Weight413.55 g/mol
Exact Mass413.27
IUPAC Name4-N-[2-[[3-(2-aminoethyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1H-benzimidazol-5-yl]-2-(aminomethyl)-4-N-fluoro-1-N-methylbenzene-1,4-diamine
SMILESCNc1ccc(N(F)c2ccc3c(c2)NC(CN2CCC(CCN)C2)N3)cc1CN
InChIInChI=1S/C22H32FN7/c1-26-19-4-2-17(10-16(19)12-25)30(23)18-3-5-20-21(11-18)28-22(27-20)14-29-9-7-15(13-29)6-8-24/h2-5,10-11,15,22,26-28H,6-9,12-14,24-25H2,1H3
InChIKeyFKFXTYHYBWVPOP-UHFFFAOYSA-N
XLogP3.04
TPSA94.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 4-N-[2-[[3-(2-aminoethyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1H-benzimidazol-5-yl]-2-(aminomethyl)-4-N-fluoro-1-N-methylbenzene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[[3-(2-aminoethyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1H-benzimidazol-5-yl]-2-(aminomethyl)-4-N-fluoro-1-N-methylbenzene-1,4-diamine?
The IUPAC name of 4-N-[2-[[3-(2-aminoethyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1H-benzimidazol-5-yl]-2-(aminomethyl)-4-N-fluoro-1-N-methylbenzene-1,4-diamine (CID 163266244) is 4-N-[2-[[3-(2-aminoethyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1H-benzimidazol-5-yl]-2-(aminomethyl)-4-N-fluoro-1-N-methylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[2-[[3-(2-aminoethyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1H-benzimidazol-5-yl]-2-(aminomethyl)-4-N-fluoro-1-N-methylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[2-[[3-(2-aminoethyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1H-benzimidazol-5-yl]-2-(aminomethyl)-4-N-fluoro-1-N-methylbenzene-1,4-diamine is CNc1ccc(N(F)c2ccc3c(c2)NC(CN2CCC(CCN)C2)N3)cc1CN.
What is the InChIKey of 4-N-[2-[[3-(2-aminoethyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1H-benzimidazol-5-yl]-2-(aminomethyl)-4-N-fluoro-1-N-methylbenzene-1,4-diamine?
The InChIKey is FKFXTYHYBWVPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN7/c1-26-19-4-2-17(10-16(19)12-25)30(23)18-3-5-20-21(11-18)28-22(27-20)14-29-9-7-15(13-29)6-8-24/h2-5,10-11,15,22,26-28H,6-9,12-14,24-25H2,1H3.
What are the key properties of 4-N-[2-[[3-(2-aminoethyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1H-benzimidazol-5-yl]-2-(aminomethyl)-4-N-fluoro-1-N-methylbenzene-1,4-diamine?
4-N-[2-[[3-(2-aminoethyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1H-benzimidazol-5-yl]-2-(aminomethyl)-4-N-fluoro-1-N-methylbenzene-1,4-diamine has a molecular weight of 413.55 g/mol, XLogP of 3.04, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[[3-(2-aminoethyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1H-benzimidazol-5-yl]-2-(aminomethyl)-4-N-fluoro-1-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 163266244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).