N-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine

C23H30N4O3 — CID 46882831

IUPACN-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc(OCC)c1N
InChIInChI=1S/C23H30N4O3/c1-3-28-20-13-16(14-21(22(20)24)29-4-2)15-27-11-9-17(10-12-27)25-23-26-18-7-5-6-8-19(18)30-23/h5-8,13-14,17H,3-4,9-12,15,24H2,1-2H3,(H,25,26)
InChIKeyBKXYGWGAVWDKTL-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.28
Rot. Bonds8

About N-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine

N-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine (PubChem CID 46882831) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
PubChem CID46882831
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC NameN-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc(OCC)c1N
InChIInChI=1S/C23H30N4O3/c1-3-28-20-13-16(14-21(22(20)24)29-4-2)15-27-11-9-17(10-12-27)25-23-26-18-7-5-6-8-19(18)30-23/h5-8,13-14,17H,3-4,9-12,15,24H2,1-2H3,(H,25,26)
InChIKeyBKXYGWGAVWDKTL-UHFFFAOYSA-N
XLogP4.28
TPSA85.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N~2~-1,3-Benzoxazol-2-YL-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-L-alaninamide
CID 6420159
6-(methoxymethyl)-2-[(6-methyl-1,3-benzoxazol-2-yl)amino]-1H-pyrimidin-4-one
CID 135449568
1-Piperidinecarboxamide, 4-(2-benzoxazolyl)-N-(2-methoxyphenyl)-
CID 1429829
N-(2-cyclohexyl-1-phenylethyl)-1,3-benzoxazol-2-amine
CID 10064642
N-(2-cyclohexyl-1-phenylethyl)-5-propan-2-yl-1,3-benzoxazol-2-amine
CID 10428758
N-(1-(3-ethoxy-4-methoxybenzyl)piperidin-4-yl)benzo[d]oxazol-2-amine
CID 11848624
N-(1-(3-ethoxy-5-(tetrahydro-2H-pyran-4-yloxy)benzyl)piperidin-4-yl)benzo[d]oxazol-2-amine
CID 11848625
N-(1-(3,5-diethoxy-4-fluorobenzyl)piperidin-4-yl)benzo[d]oxazol-2-amine
CID 11848626
2-(1-(4-Amino-3,5-diethoxybenzyl)piperidin-4-ylamino)benzo[d]oxazole-5-sulfonamide
CID 11848679
N-(1-(3,5-diisopropoxybenzyl)piperidin-4-yl)benzo[d]oxazol-2-amine
CID 11848833
2-(1-(3,5-Diethoxy-4-fluorobenzyl)piperidin-4-ylamino)benzo[d]oxazole-5-carboxamide
CID 11848835
2-(1-(3,5-Diethoxy-4-fluorobenzyl)piperidin-4-ylamino)benzo[d]oxazole-6-carboxylic acid
CID 16062555

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine (CID 46882831) is N-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine is CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc(OCC)c1N.
What is the InChIKey of N-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The InChIKey is BKXYGWGAVWDKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-3-28-20-13-16(14-21(22(20)24)29-4-2)15-27-11-9-17(10-12-27)25-23-26-18-7-5-6-8-19(18)30-23/h5-8,13-14,17H,3-4,9-12,15,24H2,1-2H3,(H,25,26).
What are the key properties of N-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
N-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine has a molecular weight of 410.52 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 46882831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).