2-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazole-2,5-diamine

C27H33N5O3 — CID 69250718

IUPAC2-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazole-2,5-diamine
SMILESCCOc1cc(CN2CCC(Nc3nc4cc(N)ccc4o3)CC2)cc(OCC)c1-n1cccc1
InChIInChI=1S/C27H33N5O3/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)29-27-30-22-17-20(28)7-8-23(22)35-27/h5-8,11-12,15-17,21H,3-4,9-10,13-14,18,28H2,1-2H3,(H,29,30)
InChIKeyMLIQCHNAUNPSCZ-UHFFFAOYSA-N
MW475.59 g/mol
LogP5.07
Rot. Bonds9

About 2-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazole-2,5-diamine

2-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazole-2,5-diamine (PubChem CID 69250718) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazole-2,5-diamine
PubChem CID69250718
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name2-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazole-2,5-diamine
SMILESCCOc1cc(CN2CCC(Nc3nc4cc(N)ccc4o3)CC2)cc(OCC)c1-n1cccc1
InChIInChI=1S/C27H33N5O3/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)29-27-30-22-17-20(28)7-8-23(22)35-27/h5-8,11-12,15-17,21H,3-4,9-10,13-14,18,28H2,1-2H3,(H,29,30)
InChIKeyMLIQCHNAUNPSCZ-UHFFFAOYSA-N
XLogP5.07
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazole-2,5-diamine (CID 69250718) is 2-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazole-2,5-diamine is CCOc1cc(CN2CCC(Nc3nc4cc(N)ccc4o3)CC2)cc(OCC)c1-n1cccc1.
What is the InChIKey of 2-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazole-2,5-diamine?
The InChIKey is MLIQCHNAUNPSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/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)29-27-30-22-17-20(28)7-8-23(22)35-27/h5-8,11-12,15-17,21H,3-4,9-10,13-14,18,28H2,1-2H3,(H,29,30).
What are the key properties of 2-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazole-2,5-diamine?
2-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazole-2,5-diamine has a molecular weight of 475.59 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 69250718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).