4-[3-(dimethylamino)propoxy]-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]aniline

C36H44N4O2 — CID 155564411

IUPAC4-[3-(dimethylamino)propoxy]-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]aniline
SMILESCOc1ccc(-c2ccc3c(c2)c2cc(CNc4ccc(OCCCN(C)C)cc4)ccc2n3CCCN(C)C)cc1
InChIInChI=1S/C36H44N4O2/c1-38(2)20-6-22-40-35-18-8-27(26-37-30-12-16-32(17-13-30)42-23-7-21-39(3)4)24-33(35)34-25-29(11-19-36(34)40)28-9-14-31(41-5)15-10-28/h8-19,24-25,37H,6-7,20-23,26H2,1-5H3
InChIKeyLDNNJGUDTSENEU-UHFFFAOYSA-N
MW564.77 g/mol
LogP7.36
Rot. Bonds14

About 4-[3-(dimethylamino)propoxy]-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]aniline

4-[3-(dimethylamino)propoxy]-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]aniline (PubChem CID 155564411) has the molecular formula C36H44N4O2 and a molecular weight of 564.77 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propoxy]-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]aniline.

Molecular Properties

Compound Name4-[3-(dimethylamino)propoxy]-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]aniline
PubChem CID155564411
Molecular FormulaC36H44N4O2
Molecular Weight564.77 g/mol
Exact Mass564.35
IUPAC Name4-[3-(dimethylamino)propoxy]-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]aniline
SMILESCOc1ccc(-c2ccc3c(c2)c2cc(CNc4ccc(OCCCN(C)C)cc4)ccc2n3CCCN(C)C)cc1
InChIInChI=1S/C36H44N4O2/c1-38(2)20-6-22-40-35-18-8-27(26-37-30-12-16-32(17-13-30)42-23-7-21-39(3)4)24-33(35)34-25-29(11-19-36(34)40)28-9-14-31(41-5)15-10-28/h8-19,24-25,37H,6-7,20-23,26H2,1-5H3
InChIKeyLDNNJGUDTSENEU-UHFFFAOYSA-N
XLogP7.36
TPSA41.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.77
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propoxy]-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]aniline?
The IUPAC name of 4-[3-(dimethylamino)propoxy]-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]aniline (CID 155564411) is 4-[3-(dimethylamino)propoxy]-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]aniline.
What is the SMILES notation for 4-[3-(dimethylamino)propoxy]-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]aniline?
The canonical SMILES for 4-[3-(dimethylamino)propoxy]-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]aniline is COc1ccc(-c2ccc3c(c2)c2cc(CNc4ccc(OCCCN(C)C)cc4)ccc2n3CCCN(C)C)cc1.
What is the InChIKey of 4-[3-(dimethylamino)propoxy]-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]aniline?
The InChIKey is LDNNJGUDTSENEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O2/c1-38(2)20-6-22-40-35-18-8-27(26-37-30-12-16-32(17-13-30)42-23-7-21-39(3)4)24-33(35)34-25-29(11-19-36(34)40)28-9-14-31(41-5)15-10-28/h8-19,24-25,37H,6-7,20-23,26H2,1-5H3.
What are the key properties of 4-[3-(dimethylamino)propoxy]-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]aniline?
4-[3-(dimethylamino)propoxy]-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]aniline has a molecular weight of 564.77 g/mol, XLogP of 7.36, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propoxy]-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]aniline is sourced from PubChem (CID 155564411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).