4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-N-[(4-methoxycyclohexyl)methyl]cyclohexan-1-amine

C27H41ClN4O2 — CID 143958923

IUPAC4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-N-[(4-methoxycyclohexyl)methyl]cyclohexan-1-amine
SMILESCOC1CCC(CNC2CCC(CCN3CCN(c4noc5cc(Cl)ccc45)CC3)CC2)CC1
InChIInChI=1S/C27H41ClN4O2/c1-33-24-9-4-21(5-10-24)19-29-23-7-2-20(3-8-23)12-13-31-14-16-32(17-15-31)27-25-11-6-22(28)18-26(25)34-30-27/h6,11,18,20-21,23-24,29H,2-5,7-10,12-17,19H2,1H3
InChIKeyFTKYIJCUICAHGI-UHFFFAOYSA-N
MW489.10 g/mol
LogP5.35
Rot. Bonds8

About 4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-N-[(4-methoxycyclohexyl)methyl]cyclohexan-1-amine

4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-N-[(4-methoxycyclohexyl)methyl]cyclohexan-1-amine (PubChem CID 143958923) has the molecular formula C27H41ClN4O2 and a molecular weight of 489.10 g/mol. Its IUPAC name is 4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-N-[(4-methoxycyclohexyl)methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-N-[(4-methoxycyclohexyl)methyl]cyclohexan-1-amine
PubChem CID143958923
Molecular FormulaC27H41ClN4O2
Molecular Weight489.10 g/mol
Exact Mass488.29
IUPAC Name4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-N-[(4-methoxycyclohexyl)methyl]cyclohexan-1-amine
SMILESCOC1CCC(CNC2CCC(CCN3CCN(c4noc5cc(Cl)ccc45)CC3)CC2)CC1
InChIInChI=1S/C27H41ClN4O2/c1-33-24-9-4-21(5-10-24)19-29-23-7-2-20(3-8-23)12-13-31-14-16-32(17-15-31)27-25-11-6-22(28)18-26(25)34-30-27/h6,11,18,20-21,23-24,29H,2-5,7-10,12-17,19H2,1H3
InChIKeyFTKYIJCUICAHGI-UHFFFAOYSA-N
XLogP5.35
TPSA53.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.10
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-N-[(4-methoxycyclohexyl)methyl]cyclohexan-1-amine with MolForge

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Related Compounds

6-chloro-3-[4-[2-(4-propylcyclohexyl)ethyl]piperazin-1-yl]-1,2-benzoxazole
CID 143958916
2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-propan-2-yloxycyclohexyl)acetamide
CID 172764471
N,N'-bis[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(4-methoxy-4-methylcyclohexyl)-3-(oxan-4-yl)butanediamide
CID 90952323
N-[4-[2-[4-(5,6-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-(3-methoxycyclopentyl)-N-methylacetamide
CID 90737424
N-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-methoxythiophene-2-carboxamide
CID 59252310
3,4-dihydroxy-N-[4-[2-[4-(6-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]butanamide
CID 70905337
2-[4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-[(1S,3S)-3-methoxycyclopentyl]acetamide
CID 66741581
4-[2-[4-(5-methyl-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexan-1-amine
CID 59252287
N-[4-[2-[4-(5-chloro-6-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2-[3-(hydroxymethyl)cyclobutyl]acetamide
CID 45111817
4-[2-[4-(5,6-dichloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexane-1-carboxamide
CID 173089746
N-[4-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3,3-dimethoxypropanamide
CID 45110156
N-[4-[2-[4-(4,5-difluoro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 45110097

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-N-[(4-methoxycyclohexyl)methyl]cyclohexan-1-amine?
The IUPAC name of 4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-N-[(4-methoxycyclohexyl)methyl]cyclohexan-1-amine (CID 143958923) is 4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-N-[(4-methoxycyclohexyl)methyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-N-[(4-methoxycyclohexyl)methyl]cyclohexan-1-amine?
The canonical SMILES for 4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-N-[(4-methoxycyclohexyl)methyl]cyclohexan-1-amine is COC1CCC(CNC2CCC(CCN3CCN(c4noc5cc(Cl)ccc45)CC3)CC2)CC1.
What is the InChIKey of 4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-N-[(4-methoxycyclohexyl)methyl]cyclohexan-1-amine?
The InChIKey is FTKYIJCUICAHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41ClN4O2/c1-33-24-9-4-21(5-10-24)19-29-23-7-2-20(3-8-23)12-13-31-14-16-32(17-15-31)27-25-11-6-22(28)18-26(25)34-30-27/h6,11,18,20-21,23-24,29H,2-5,7-10,12-17,19H2,1H3.
What are the key properties of 4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-N-[(4-methoxycyclohexyl)methyl]cyclohexan-1-amine?
4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-N-[(4-methoxycyclohexyl)methyl]cyclohexan-1-amine has a molecular weight of 489.10 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(6-chloro-1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-N-[(4-methoxycyclohexyl)methyl]cyclohexan-1-amine is sourced from PubChem (CID 143958923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).