6-bromo-N-[5-[4-(dimethylamino)phenyl]-6,7-dimethoxynaphthalen-1-yl]-2,3-bis(hydroxymethyl)-N-methylbenzamide

C30H31BrN2O5 — CID 58064992

IUPAC6-bromo-N-[5-[4-(dimethylamino)phenyl]-6,7-dimethoxynaphthalen-1-yl]-2,3-bis(hydroxymethyl)-N-methylbenzamide
SMILESCOc1cc2c(N(C)C(=O)c3c(Br)ccc(CO)c3CO)cccc2c(-c2ccc(N(C)C)cc2)c1OC
InChIInChI=1S/C30H31BrN2O5/c1-32(2)20-12-9-18(10-13-20)27-21-7-6-8-25(22(21)15-26(37-4)29(27)38-5)33(3)30(36)28-23(17-35)19(16-34)11-14-24(28)31/h6-15,34-35H,16-17H2,1-5H3
InChIKeyFKOCJJONVKMPKD-UHFFFAOYSA-N
MW579.49 g/mol
LogP5.61
Rot. Bonds8

About 6-bromo-N-[5-[4-(dimethylamino)phenyl]-6,7-dimethoxynaphthalen-1-yl]-2,3-bis(hydroxymethyl)-N-methylbenzamide

6-bromo-N-[5-[4-(dimethylamino)phenyl]-6,7-dimethoxynaphthalen-1-yl]-2,3-bis(hydroxymethyl)-N-methylbenzamide (PubChem CID 58064992) has the molecular formula C30H31BrN2O5 and a molecular weight of 579.49 g/mol. Its IUPAC name is 6-bromo-N-[5-[4-(dimethylamino)phenyl]-6,7-dimethoxynaphthalen-1-yl]-2,3-bis(hydroxymethyl)-N-methylbenzamide.

Molecular Properties

Compound Name6-bromo-N-[5-[4-(dimethylamino)phenyl]-6,7-dimethoxynaphthalen-1-yl]-2,3-bis(hydroxymethyl)-N-methylbenzamide
PubChem CID58064992
Molecular FormulaC30H31BrN2O5
Molecular Weight579.49 g/mol
Exact Mass578.14
IUPAC Name6-bromo-N-[5-[4-(dimethylamino)phenyl]-6,7-dimethoxynaphthalen-1-yl]-2,3-bis(hydroxymethyl)-N-methylbenzamide
SMILESCOc1cc2c(N(C)C(=O)c3c(Br)ccc(CO)c3CO)cccc2c(-c2ccc(N(C)C)cc2)c1OC
InChIInChI=1S/C30H31BrN2O5/c1-32(2)20-12-9-18(10-13-20)27-21-7-6-8-25(22(21)15-26(37-4)29(27)38-5)33(3)30(36)28-23(17-35)19(16-34)11-14-24(28)31/h6-15,34-35H,16-17H2,1-5H3
InChIKeyFKOCJJONVKMPKD-UHFFFAOYSA-N
XLogP5.61
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.49
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-bromo-N-(6,7-dimethoxynaphthalen-1-yl)-2-methoxy-N,3-dimethylbenzamide
CID 58064855
4-(2,3-dimethoxyphenyl)-N,N-dimethylaniline
CID 173360474
N,N-dimethyl-4-(2,3,7,8-tetramethoxy-5-methylbenzo[c]phenanthridin-5-ium-1-yl)aniline
CID 46846784
2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-5-methoxy-N-methylbenzamide
CID 39952387
(3-bromo-6-methoxy-2-methylphenyl)-[2-(hydroxymethyl)-3,4-dimethoxy-6-methylphenyl]methanone
CID 90867708
4-(2,3-dimethoxy-5-nitrosonaphthalen-1-yl)benzenethiol
CID 88572567
[2,3,7-trimethoxy-5-methyl-1-(4-phenylphenyl)benzo[c]phenanthridin-5-ium-8-yl]methanol
CID 58064977
4-[4-[4-(dimethylamino)phenyl]-2,5-dimethoxyphenyl]-N,N-dimethylaniline
CID 23539019
2-bromo-N-[(2,3-dimethoxyphenyl)methyl]-5-fluoro-N-methylbenzamide
CID 18112106
2-bromo-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 72739034
(2-bromo-3-ethyl-5,6-dimethoxyphenyl)methanol
CID 84714156
2-bromo-N-(2-methoxyphenyl)-N-methyl-5-sulfanylbenzamide
CID 107027611

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[5-[4-(dimethylamino)phenyl]-6,7-dimethoxynaphthalen-1-yl]-2,3-bis(hydroxymethyl)-N-methylbenzamide?
The IUPAC name of 6-bromo-N-[5-[4-(dimethylamino)phenyl]-6,7-dimethoxynaphthalen-1-yl]-2,3-bis(hydroxymethyl)-N-methylbenzamide (CID 58064992) is 6-bromo-N-[5-[4-(dimethylamino)phenyl]-6,7-dimethoxynaphthalen-1-yl]-2,3-bis(hydroxymethyl)-N-methylbenzamide.
What is the SMILES notation for 6-bromo-N-[5-[4-(dimethylamino)phenyl]-6,7-dimethoxynaphthalen-1-yl]-2,3-bis(hydroxymethyl)-N-methylbenzamide?
The canonical SMILES for 6-bromo-N-[5-[4-(dimethylamino)phenyl]-6,7-dimethoxynaphthalen-1-yl]-2,3-bis(hydroxymethyl)-N-methylbenzamide is COc1cc2c(N(C)C(=O)c3c(Br)ccc(CO)c3CO)cccc2c(-c2ccc(N(C)C)cc2)c1OC.
What is the InChIKey of 6-bromo-N-[5-[4-(dimethylamino)phenyl]-6,7-dimethoxynaphthalen-1-yl]-2,3-bis(hydroxymethyl)-N-methylbenzamide?
The InChIKey is FKOCJJONVKMPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrN2O5/c1-32(2)20-12-9-18(10-13-20)27-21-7-6-8-25(22(21)15-26(37-4)29(27)38-5)33(3)30(36)28-23(17-35)19(16-34)11-14-24(28)31/h6-15,34-35H,16-17H2,1-5H3.
What are the key properties of 6-bromo-N-[5-[4-(dimethylamino)phenyl]-6,7-dimethoxynaphthalen-1-yl]-2,3-bis(hydroxymethyl)-N-methylbenzamide?
6-bromo-N-[5-[4-(dimethylamino)phenyl]-6,7-dimethoxynaphthalen-1-yl]-2,3-bis(hydroxymethyl)-N-methylbenzamide has a molecular weight of 579.49 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[5-[4-(dimethylamino)phenyl]-6,7-dimethoxynaphthalen-1-yl]-2,3-bis(hydroxymethyl)-N-methylbenzamide is sourced from PubChem (CID 58064992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).