N-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]-N-ethylcyclohexanamine

C31H44ClN5O2 — CID 139812414

IUPACN-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]-N-ethylcyclohexanamine
SMILESCCN(Cc1nn(CCN2CCN(c3cccc(Cl)c3C)CC2)c2cc(OC)c(OC)cc12)C1CCCCC1
InChIInChI=1S/C31H44ClN5O2/c1-5-35(24-10-7-6-8-11-24)22-27-25-20-30(38-3)31(39-4)21-29(25)37(33-27)19-16-34-14-17-36(18-15-34)28-13-9-12-26(32)23(28)2/h9,12-13,20-21,24H,5-8,10-11,14-19,22H2,1-4H3
InChIKeyLKPGQQCRTYEQLJ-UHFFFAOYSA-N
MW554.18 g/mol
LogP5.99
Rot. Bonds10

About N-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]-N-ethylcyclohexanamine

N-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]-N-ethylcyclohexanamine (PubChem CID 139812414) has the molecular formula C31H44ClN5O2 and a molecular weight of 554.18 g/mol. Its IUPAC name is N-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]-N-ethylcyclohexanamine.

Molecular Properties

Compound NameN-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]-N-ethylcyclohexanamine
PubChem CID139812414
Molecular FormulaC31H44ClN5O2
Molecular Weight554.18 g/mol
Exact Mass553.32
IUPAC NameN-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]-N-ethylcyclohexanamine
SMILESCCN(Cc1nn(CCN2CCN(c3cccc(Cl)c3C)CC2)c2cc(OC)c(OC)cc12)C1CCCCC1
InChIInChI=1S/C31H44ClN5O2/c1-5-35(24-10-7-6-8-11-24)22-27-25-20-30(38-3)31(39-4)21-29(25)37(33-27)19-16-34-14-17-36(18-15-34)28-13-9-12-26(32)23(28)2/h9,12-13,20-21,24H,5-8,10-11,14-19,22H2,1-4H3
InChIKeyLKPGQQCRTYEQLJ-UHFFFAOYSA-N
XLogP5.99
TPSA46.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.18
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(chloromethyl)-1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazole
CID 139812432
2-[benzyl-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]amino]ethanol
CID 139812418
1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-3-[(3,3-dimethylpiperidin-1-yl)methyl]-5,6-dimethoxyindazole;dihydrochloride
CID 139812419
3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxy-1-(pyridin-3-ylmethyl)indazole
CID 18184097
2-[3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5,6-dimethoxyindazol-1-yl]-1-(1H-imidazol-5-yl)ethanone
CID 139654499
4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-ethyl-1-(1H-imidazol-5-ylmethyl)-5,6-dimethoxyindazole;dihydrochloride
CID 67575812
1-(3-chloro-2-methylphenyl)-4-pentylpiperazine
CID 20649335
(2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylic acid
CID 146485259
1-(3-chloro-2-methylphenyl)-4-(5,5-dimethylhexyl)piperazine
CID 22957128
1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 113076732
1-[1-[(2R,4R)-7-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carbonyl]piperidin-4-yl]propan-2-one
CID 163415606
cyclohexanamine;1-ethyl-4-(2-methoxyphenyl)piperazine
CID 171492437

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]-N-ethylcyclohexanamine?
The IUPAC name of N-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]-N-ethylcyclohexanamine (CID 139812414) is N-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]-N-ethylcyclohexanamine.
What is the SMILES notation for N-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]-N-ethylcyclohexanamine?
The canonical SMILES for N-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]-N-ethylcyclohexanamine is CCN(Cc1nn(CCN2CCN(c3cccc(Cl)c3C)CC2)c2cc(OC)c(OC)cc12)C1CCCCC1.
What is the InChIKey of N-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]-N-ethylcyclohexanamine?
The InChIKey is LKPGQQCRTYEQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44ClN5O2/c1-5-35(24-10-7-6-8-11-24)22-27-25-20-30(38-3)31(39-4)21-29(25)37(33-27)19-16-34-14-17-36(18-15-34)28-13-9-12-26(32)23(28)2/h9,12-13,20-21,24H,5-8,10-11,14-19,22H2,1-4H3.
What are the key properties of N-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]-N-ethylcyclohexanamine?
N-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]-N-ethylcyclohexanamine has a molecular weight of 554.18 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxyindazol-3-yl]methyl]-N-ethylcyclohexanamine is sourced from PubChem (CID 139812414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).