N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine

C22H26N4O4 — CID 68696420

IUPACN-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc4cc([N+](=O)[O-])ccc4o3)CC2)ccc1C
InChIInChI=1S/C22H26N4O4/c1-3-29-21-12-16(5-4-15(21)2)14-25-10-8-17(9-11-25)23-22-24-19-13-18(26(27)28)6-7-20(19)30-22/h4-7,12-13,17H,3,8-11,14H2,1-2H3,(H,23,24)
InChIKeyYXNLRIFEKRFKGW-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.52
Rot. Bonds7

About N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine

N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine (PubChem CID 68696420) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
PubChem CID68696420
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC NameN-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc4cc([N+](=O)[O-])ccc4o3)CC2)ccc1C
InChIInChI=1S/C22H26N4O4/c1-3-29-21-12-16(5-4-15(21)2)14-25-10-8-17(9-11-25)23-22-24-19-13-18(26(27)28)6-7-20(19)30-22/h4-7,12-13,17H,3,8-11,14H2,1-2H3,(H,23,24)
InChIKeyYXNLRIFEKRFKGW-UHFFFAOYSA-N
XLogP4.52
TPSA93.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 46882579
N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 68698730
2-[[1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl]amino]-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 68703011
N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 24740862
N-(3-ethylcyclohexyl)-5-nitro-1,3-benzoxazol-2-amine
CID 79881748
5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine
CID 58706330
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]-4-nitro-1,3-benzoxazol-2-amine
CID 66912138
6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 46882226
5-nitro-N-(oxolan-3-yl)-1,3-benzoxazol-2-amine
CID 80712823
5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine;hydrochloride
CID 71635901
ethyl 4-[[4-(1,3-benzoxazol-2-ylamino)piperidin-1-yl]methyl]-2,6-diethoxybenzoate
CID 46882832

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine (CID 68696420) is N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine is CCOc1cc(CN2CCC(Nc3nc4cc([N+](=O)[O-])ccc4o3)CC2)ccc1C.
What is the InChIKey of N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine?
The InChIKey is YXNLRIFEKRFKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-3-29-21-12-16(5-4-15(21)2)14-25-10-8-17(9-11-25)23-22-24-19-13-18(26(27)28)6-7-20(19)30-22/h4-7,12-13,17H,3,8-11,14H2,1-2H3,(H,23,24).
What are the key properties of N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine?
N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine has a molecular weight of 410.47 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-ethoxy-4-methylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 68696420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).