N-[[3-[2-(dimethylamino)ethoxy]-7-[[3-(6-fluoro-2-methoxy-9H-carbazol-1-yl)propyl-methylamino]methyl]-9H-carbazol-2-yl]methyl]aniline

C41H44FN5O2 — CID 156868506

IUPACN-[[3-[2-(dimethylamino)ethoxy]-7-[[3-(6-fluoro-2-methoxy-9H-carbazol-1-yl)propyl-methylamino]methyl]-9H-carbazol-2-yl]methyl]aniline
SMILESCOc1ccc2c([nH]c3ccc(F)cc32)c1CCCN(C)Cc1ccc2c(c1)[nH]c1cc(CNc3ccccc3)c(OCCN(C)C)cc12
InChIInChI=1S/C41H44FN5O2/c1-46(2)19-20-49-40-24-35-31-14-12-27(21-37(31)44-38(35)22-28(40)25-43-30-9-6-5-7-10-30)26-47(3)18-8-11-33-39(48-4)17-15-32-34-23-29(42)13-16-36(34)45-41(32)33/h5-7,9-10,12-17,21-24,43-45H,8,11,18-20,25-26H2,1-4H3
InChIKeyZGPWCWZHQOWVCQ-UHFFFAOYSA-N
MW657.83 g/mol
LogP8.72
Rot. Bonds14

About N-[[3-[2-(dimethylamino)ethoxy]-7-[[3-(6-fluoro-2-methoxy-9H-carbazol-1-yl)propyl-methylamino]methyl]-9H-carbazol-2-yl]methyl]aniline

N-[[3-[2-(dimethylamino)ethoxy]-7-[[3-(6-fluoro-2-methoxy-9H-carbazol-1-yl)propyl-methylamino]methyl]-9H-carbazol-2-yl]methyl]aniline (PubChem CID 156868506) has the molecular formula C41H44FN5O2 and a molecular weight of 657.83 g/mol. Its IUPAC name is N-[[3-[2-(dimethylamino)ethoxy]-7-[[3-(6-fluoro-2-methoxy-9H-carbazol-1-yl)propyl-methylamino]methyl]-9H-carbazol-2-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[3-[2-(dimethylamino)ethoxy]-7-[[3-(6-fluoro-2-methoxy-9H-carbazol-1-yl)propyl-methylamino]methyl]-9H-carbazol-2-yl]methyl]aniline
PubChem CID156868506
Molecular FormulaC41H44FN5O2
Molecular Weight657.83 g/mol
Exact Mass657.35
IUPAC NameN-[[3-[2-(dimethylamino)ethoxy]-7-[[3-(6-fluoro-2-methoxy-9H-carbazol-1-yl)propyl-methylamino]methyl]-9H-carbazol-2-yl]methyl]aniline
SMILESCOc1ccc2c([nH]c3ccc(F)cc32)c1CCCN(C)Cc1ccc2c(c1)[nH]c1cc(CNc3ccccc3)c(OCCN(C)C)cc12
InChIInChI=1S/C41H44FN5O2/c1-46(2)19-20-49-40-24-35-31-14-12-27(21-37(31)44-38(35)22-28(40)25-43-30-9-6-5-7-10-30)26-47(3)18-8-11-33-39(48-4)17-15-32-34-23-29(42)13-16-36(34)45-41(32)33/h5-7,9-10,12-17,21-24,43-45H,8,11,18-20,25-26H2,1-4H3
InChIKeyZGPWCWZHQOWVCQ-UHFFFAOYSA-N
XLogP8.72
TPSA68.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.83
LogP ≤ 58.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(dimethylamino)ethoxy]-7-[[3-(6-fluoro-2-methoxy-9H-carbazol-1-yl)propyl-methylamino]methyl]-9H-carbazol-2-yl]methyl]aniline?
The IUPAC name of N-[[3-[2-(dimethylamino)ethoxy]-7-[[3-(6-fluoro-2-methoxy-9H-carbazol-1-yl)propyl-methylamino]methyl]-9H-carbazol-2-yl]methyl]aniline (CID 156868506) is N-[[3-[2-(dimethylamino)ethoxy]-7-[[3-(6-fluoro-2-methoxy-9H-carbazol-1-yl)propyl-methylamino]methyl]-9H-carbazol-2-yl]methyl]aniline.
What is the SMILES notation for N-[[3-[2-(dimethylamino)ethoxy]-7-[[3-(6-fluoro-2-methoxy-9H-carbazol-1-yl)propyl-methylamino]methyl]-9H-carbazol-2-yl]methyl]aniline?
The canonical SMILES for N-[[3-[2-(dimethylamino)ethoxy]-7-[[3-(6-fluoro-2-methoxy-9H-carbazol-1-yl)propyl-methylamino]methyl]-9H-carbazol-2-yl]methyl]aniline is COc1ccc2c([nH]c3ccc(F)cc32)c1CCCN(C)Cc1ccc2c(c1)[nH]c1cc(CNc3ccccc3)c(OCCN(C)C)cc12.
What is the InChIKey of N-[[3-[2-(dimethylamino)ethoxy]-7-[[3-(6-fluoro-2-methoxy-9H-carbazol-1-yl)propyl-methylamino]methyl]-9H-carbazol-2-yl]methyl]aniline?
The InChIKey is ZGPWCWZHQOWVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44FN5O2/c1-46(2)19-20-49-40-24-35-31-14-12-27(21-37(31)44-38(35)22-28(40)25-43-30-9-6-5-7-10-30)26-47(3)18-8-11-33-39(48-4)17-15-32-34-23-29(42)13-16-36(34)45-41(32)33/h5-7,9-10,12-17,21-24,43-45H,8,11,18-20,25-26H2,1-4H3.
What are the key properties of N-[[3-[2-(dimethylamino)ethoxy]-7-[[3-(6-fluoro-2-methoxy-9H-carbazol-1-yl)propyl-methylamino]methyl]-9H-carbazol-2-yl]methyl]aniline?
N-[[3-[2-(dimethylamino)ethoxy]-7-[[3-(6-fluoro-2-methoxy-9H-carbazol-1-yl)propyl-methylamino]methyl]-9H-carbazol-2-yl]methyl]aniline has a molecular weight of 657.83 g/mol, XLogP of 8.72, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(dimethylamino)ethoxy]-7-[[3-(6-fluoro-2-methoxy-9H-carbazol-1-yl)propyl-methylamino]methyl]-9H-carbazol-2-yl]methyl]aniline is sourced from PubChem (CID 156868506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).