4-N-[2-[4-chloro-3-[(3-methylphenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine

C35H41ClN4 — CID 121402742

IUPAC4-N-[2-[4-chloro-3-[(3-methylphenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1nc(C2=CC(Cc3cccc(C)c3)c3c(Cl)cccc32)nc2c(C)cccc12
InChIInChI=1S/C35H41ClN4/c1-6-40(7-2)19-11-14-25(5)37-34-29-17-9-13-24(4)33(29)38-35(39-34)30-22-27(21-26-15-8-12-23(3)20-26)32-28(30)16-10-18-31(32)36/h8-10,12-13,15-18,20,22,25,27H,6-7,11,14,19,21H2,1-5H3,(H,37,38,39)
InChIKeySGCXSKZWXLAJLF-UHFFFAOYSA-N
MW553.19 g/mol
LogP8.59
Rot. Bonds11

About 4-N-[2-[4-chloro-3-[(3-methylphenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine

4-N-[2-[4-chloro-3-[(3-methylphenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine (PubChem CID 121402742) has the molecular formula C35H41ClN4 and a molecular weight of 553.19 g/mol. Its IUPAC name is 4-N-[2-[4-chloro-3-[(3-methylphenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-[4-chloro-3-[(3-methylphenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
PubChem CID121402742
Molecular FormulaC35H41ClN4
Molecular Weight553.19 g/mol
Exact Mass552.30
IUPAC Name4-N-[2-[4-chloro-3-[(3-methylphenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1nc(C2=CC(Cc3cccc(C)c3)c3c(Cl)cccc32)nc2c(C)cccc12
InChIInChI=1S/C35H41ClN4/c1-6-40(7-2)19-11-14-25(5)37-34-29-17-9-13-24(4)33(29)38-35(39-34)30-22-27(21-26-15-8-12-23(3)20-26)32-28(30)16-10-18-31(32)36/h8-10,12-13,15-18,20,22,25,27H,6-7,11,14,19,21H2,1-5H3,(H,37,38,39)
InChIKeySGCXSKZWXLAJLF-UHFFFAOYSA-N
XLogP8.59
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.19
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
CID 121402492
4-N-(8-chloro-2-phenylquinazolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 121402587
4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-pyridin-4-ylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
CID 121402727
4-N-[8-chloro-2-[(E)-2-(3,4-dibromophenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride
CID 17386273
4-N-(8-bromo-2-naphthalen-2-ylquinazolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 121402541
4-N-[2-[3-(3,5-dichlorophenyl)phenyl]-8-methylquinazolin-4-yl]-1-N-ethylpentane-1,4-diamine
CID 145099318
4-N-[7-chloro-2-[4-(4-chlorophenyl)phenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
CID 68861292
4-N-(2-chloro-4-methylbenzo[c][2,7]naphthyridin-5-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 15946061
1-N,1-N-diethyl-4-N-(2-methylquinolin-4-yl)pentane-1,4-diamine
CID 112810281
4-N-[2-[2-(2-chloro-4,5-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride
CID 73181298
(4R)-1-N,1-N-diethyl-4-N-naphthalen-1-ylpentane-1,4-diamine
CID 129412307
2,6-dichloro-1-N-[5-(diethylamino)pentan-2-yl]benzene-1,4-diamine
CID 106889815

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[4-chloro-3-[(3-methylphenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The IUPAC name of 4-N-[2-[4-chloro-3-[(3-methylphenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine (CID 121402742) is 4-N-[2-[4-chloro-3-[(3-methylphenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine.
What is the SMILES notation for 4-N-[2-[4-chloro-3-[(3-methylphenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The canonical SMILES for 4-N-[2-[4-chloro-3-[(3-methylphenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine is CCN(CC)CCCC(C)Nc1nc(C2=CC(Cc3cccc(C)c3)c3c(Cl)cccc32)nc2c(C)cccc12.
What is the InChIKey of 4-N-[2-[4-chloro-3-[(3-methylphenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The InChIKey is SGCXSKZWXLAJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClN4/c1-6-40(7-2)19-11-14-25(5)37-34-29-17-9-13-24(4)33(29)38-35(39-34)30-22-27(21-26-15-8-12-23(3)20-26)32-28(30)16-10-18-31(32)36/h8-10,12-13,15-18,20,22,25,27H,6-7,11,14,19,21H2,1-5H3,(H,37,38,39).
What are the key properties of 4-N-[2-[4-chloro-3-[(3-methylphenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
4-N-[2-[4-chloro-3-[(3-methylphenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine has a molecular weight of 553.19 g/mol, XLogP of 8.59, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[4-chloro-3-[(3-methylphenyl)methyl]-3H-inden-1-yl]-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine is sourced from PubChem (CID 121402742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).