6-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine

C27H31ClN4O3 — CID 69252693

IUPAC6-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc4ccc(Cl)cc4o3)CC2)cc(OCC)c1-n1cccc1
InChIInChI=1S/C27H31ClN4O3/c1-3-33-24-15-19(16-25(34-4-2)26(24)32-11-5-6-12-32)18-31-13-9-21(10-14-31)29-27-30-22-8-7-20(28)17-23(22)35-27/h5-8,11-12,15-17,21H,3-4,9-10,13-14,18H2,1-2H3,(H,29,30)
InChIKeyLTLWKLVWIYIIOV-UHFFFAOYSA-N
MW495.02 g/mol
LogP6.15
Rot. Bonds9

About 6-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine

6-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine (PubChem CID 69252693) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is 6-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name6-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
PubChem CID69252693
Molecular FormulaC27H31ClN4O3
Molecular Weight495.02 g/mol
Exact Mass494.21
IUPAC Name6-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc4ccc(Cl)cc4o3)CC2)cc(OCC)c1-n1cccc1
InChIInChI=1S/C27H31ClN4O3/c1-3-33-24-15-19(16-25(34-4-2)26(24)32-11-5-6-12-32)18-31-13-9-21(10-14-31)29-27-30-22-8-7-20(28)17-23(22)35-27/h5-8,11-12,15-17,21H,3-4,9-10,13-14,18H2,1-2H3,(H,29,30)
InChIKeyLTLWKLVWIYIIOV-UHFFFAOYSA-N
XLogP6.15
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.02
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine with MolForge

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Related Compounds

6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 46882226
2-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazole-2,5-diamine
CID 69250718
N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 68698730
N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-4-nitro-1,3-benzoxazol-2-amine
CID 66912138
3-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol
CID 66912188
methyl 2-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-7-yl]oxy]acetate
CID 66912180
N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 24740862
[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-4-yl] hydrogen carbonate
CID 66912344
N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-ethylsulfonyl-1,3-benzoxazol-2-amine;5-ethylsulfonyl-N-piperidin-4-yl-1,3-benzoxazol-2-amine
CID 69254963
2,5,6-trichloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]pyrimidin-4-amine
CID 87286721
8-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinolin-2-amine
CID 67400703
ethyl 4-[(6-chloro-1,3-benzoxazol-2-yl)amino]piperidine-1-carboxylate
CID 68700029

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of 6-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine (CID 69252693) is 6-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 6-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 6-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine is CCOc1cc(CN2CCC(Nc3nc4ccc(Cl)cc4o3)CC2)cc(OCC)c1-n1cccc1.
What is the InChIKey of 6-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The InChIKey is LTLWKLVWIYIIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3/c1-3-33-24-15-19(16-25(34-4-2)26(24)32-11-5-6-12-32)18-31-13-9-21(10-14-31)29-27-30-22-8-7-20(28)17-23(22)35-27/h5-8,11-12,15-17,21H,3-4,9-10,13-14,18H2,1-2H3,(H,29,30).
What are the key properties of 6-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
6-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine has a molecular weight of 495.02 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 69252693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).