N-benzyl-2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxamide

C30H34N4O4 — CID 68700261

IUPACN-benzyl-2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxamide
SMILESCCOc1cc(CN2CCC(Nc3nc4cccc(C(=O)NCc5ccccc5)c4o3)CC2)ccc1OC
InChIInChI=1S/C30H34N4O4/c1-3-37-27-18-22(12-13-26(27)36-2)20-34-16-14-23(15-17-34)32-30-33-25-11-7-10-24(28(25)38-30)29(35)31-19-21-8-5-4-6-9-21/h4-13,18,23H,3,14-17,19-20H2,1-2H3,(H,31,35)(H,32,33)
InChIKeyJGLYZSICNXBWCW-UHFFFAOYSA-N
MW514.63 g/mol
LogP5.24
Rot. Bonds10

About N-benzyl-2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxamide

N-benzyl-2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxamide (PubChem CID 68700261) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is N-benzyl-2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxamide
PubChem CID68700261
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC NameN-benzyl-2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxamide
SMILESCCOc1cc(CN2CCC(Nc3nc4cccc(C(=O)NCc5ccccc5)c4o3)CC2)ccc1OC
InChIInChI=1S/C30H34N4O4/c1-3-37-27-18-22(12-13-26(27)36-2)20-34-16-14-23(15-17-34)32-30-33-25-11-7-10-24(28(25)38-30)29(35)31-19-21-8-5-4-6-9-21/h4-13,18,23H,3,14-17,19-20H2,1-2H3,(H,31,35)(H,32,33)
InChIKeyJGLYZSICNXBWCW-UHFFFAOYSA-N
XLogP5.24
TPSA88.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-benzyl-2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylate
CID 68700460
[2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-4-yl] hydrogen carbonate
CID 66912330
2-[[1-[[3-(2-fluoroethoxy)-4-methylphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylic acid
CID 87542892
methyl 2-[[1-[[4-fluoro-3-(2-fluoroethoxy)phenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylate
CID 87543116
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 46882579
N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 24740862
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
2-[[1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]piperidin-4-yl]amino]-1,3-benzoxazole-6-carboxylic acid
CID 87201759
ethyl 4-[[4-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]methyl]-2,6-diethoxybenzoate
CID 46882832
methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxylate
CID 66912073
2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxamide
CID 66912430
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine
CID 24740748

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxamide?
The IUPAC name of N-benzyl-2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxamide (CID 68700261) is N-benzyl-2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxamide.
What is the SMILES notation for N-benzyl-2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxamide?
The canonical SMILES for N-benzyl-2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxamide is CCOc1cc(CN2CCC(Nc3nc4cccc(C(=O)NCc5ccccc5)c4o3)CC2)ccc1OC.
What is the InChIKey of N-benzyl-2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxamide?
The InChIKey is JGLYZSICNXBWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-3-37-27-18-22(12-13-26(27)36-2)20-34-16-14-23(15-17-34)32-30-33-25-11-7-10-24(28(25)38-30)29(35)31-19-21-8-5-4-6-9-21/h4-13,18,23H,3,14-17,19-20H2,1-2H3,(H,31,35)(H,32,33).
What are the key properties of N-benzyl-2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxamide?
N-benzyl-2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxamide has a molecular weight of 514.63 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxamide is sourced from PubChem (CID 68700261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).