3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide

C33H44FN5O — CID 11535362

IUPAC3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN(C)CCCN(C)C)c4)ccc3F)c2)CCN1
InChIInChI=1S/C33H44FN5O/c1-25-22-39(17-14-35-25)24-28-9-5-10-29(18-28)31-20-26(12-13-32(31)34)21-36-33(40)30-11-6-8-27(19-30)23-38(4)16-7-15-37(2)3/h5-6,8-13,18-20,25,35H,7,14-17,21-24H2,1-4H3,(H,36,40)/t25-/m0/s1
InChIKeyCIASUTYANWXVKR-VWLOTQADSA-N
MW545.75 g/mol
LogP4.60
Rot. Bonds12

About 3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide

3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide (PubChem CID 11535362) has the molecular formula C33H44FN5O and a molecular weight of 545.75 g/mol. Its IUPAC name is 3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide
PubChem CID11535362
Molecular FormulaC33H44FN5O
Molecular Weight545.75 g/mol
Exact Mass545.35
IUPAC Name3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide
SMILESC[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN(C)CCCN(C)C)c4)ccc3F)c2)CCN1
InChIInChI=1S/C33H44FN5O/c1-25-22-39(17-14-35-25)24-28-9-5-10-29(18-28)31-20-26(12-13-32(31)34)21-36-33(40)30-11-6-8-27(19-30)23-38(4)16-7-15-37(2)3/h5-6,8-13,18-20,25,35H,7,14-17,21-24H2,1-4H3,(H,36,40)/t25-/m0/s1
InChIKeyCIASUTYANWXVKR-VWLOTQADSA-N
XLogP4.60
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.75
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide?
The IUPAC name of 3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide (CID 11535362) is 3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide.
What is the SMILES notation for 3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide?
The canonical SMILES for 3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide is C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN(C)CCCN(C)C)c4)ccc3F)c2)CCN1.
What is the InChIKey of 3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide?
The InChIKey is CIASUTYANWXVKR-VWLOTQADSA-N. The full InChI is InChI=1S/C33H44FN5O/c1-25-22-39(17-14-35-25)24-28-9-5-10-29(18-28)31-20-26(12-13-32(31)34)21-36-33(40)30-11-6-8-27(19-30)23-38(4)16-7-15-37(2)3/h5-6,8-13,18-20,25,35H,7,14-17,21-24H2,1-4H3,(H,36,40)/t25-/m0/s1.
What are the key properties of 3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide?
3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide has a molecular weight of 545.75 g/mol, XLogP of 4.60, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 11535362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).