6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine

C21H23Cl2N3O2 — CID 46882226

IUPAC6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc4ccc(Cl)cc4o3)CC2)ccc1Cl
InChIInChI=1S/C21H23Cl2N3O2/c1-2-27-19-11-14(3-5-17(19)23)13-26-9-7-16(8-10-26)24-21-25-18-6-4-15(22)12-20(18)28-21/h3-6,11-12,16H,2,7-10,13H2,1H3,(H,24,25)
InChIKeyHXNRUSVXJFFABV-UHFFFAOYSA-N
MW420.34 g/mol
LogP5.61
Rot. Bonds6

About 6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine

6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine (PubChem CID 46882226) has the molecular formula C21H23Cl2N3O2 and a molecular weight of 420.34 g/mol. Its IUPAC name is 6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
PubChem CID46882226
Molecular FormulaC21H23Cl2N3O2
Molecular Weight420.34 g/mol
Exact Mass419.12
IUPAC Name6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc4ccc(Cl)cc4o3)CC2)ccc1Cl
InChIInChI=1S/C21H23Cl2N3O2/c1-2-27-19-11-14(3-5-17(19)23)13-26-9-7-16(8-10-26)24-21-25-18-6-4-15(22)12-20(18)28-21/h3-6,11-12,16H,2,7-10,13H2,1H3,(H,24,25)
InChIKeyHXNRUSVXJFFABV-UHFFFAOYSA-N
XLogP5.61
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.34
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine with MolForge

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Related Compounds

6-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 69252693
5-chloro-2-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-sulfonamide
CID 11848727
N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 24740862
[2-chloro-6-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]-4-pyridinyl]methanol
CID 24855125
ethyl 4-[(6-chloro-1,3-benzoxazol-2-yl)amino]piperidine-1-carboxylate
CID 68700029
2-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-5-methylpyrimidin-4-amine
CID 86618536
[3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2-ethoxyphenyl)methanone
CID 68971812
4-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]benzonitrile
CID 24854967
N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 68696420
methyl 6-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]pyridine-3-carboxylate
CID 24855171
ethyl 4-[[4-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]methyl]-2,6-diethoxybenzoate
CID 46882832
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 46882579

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of 6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine (CID 46882226) is 6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine is CCOc1cc(CN2CCC(Nc3nc4ccc(Cl)cc4o3)CC2)ccc1Cl.
What is the InChIKey of 6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The InChIKey is HXNRUSVXJFFABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O2/c1-2-27-19-11-14(3-5-17(19)23)13-26-9-7-16(8-10-26)24-21-25-18-6-4-15(22)12-20(18)28-21/h3-6,11-12,16H,2,7-10,13H2,1H3,(H,24,25).
What are the key properties of 6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine has a molecular weight of 420.34 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 46882226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).