N-[1-[(4-cyclopropyloxy-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine

C24H29N3O3 — CID 46882790

IUPACN-[1-[(4-cyclopropyloxy-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC1CC1
InChIInChI=1S/C24H29N3O3/c1-2-28-23-15-17(7-10-22(23)29-19-8-9-19)16-27-13-11-18(12-14-27)25-24-26-20-5-3-4-6-21(20)30-24/h3-7,10,15,18-19H,2,8-9,11-14,16H2,1H3,(H,25,26)
InChIKeyRYTQOQMGUDEDKO-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.84
Rot. Bonds8

About N-[1-[(4-cyclopropyloxy-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine

N-[1-[(4-cyclopropyloxy-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine (PubChem CID 46882790) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is N-[1-[(4-cyclopropyloxy-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[1-[(4-cyclopropyloxy-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
PubChem CID46882790
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC NameN-[1-[(4-cyclopropyloxy-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC1CC1
InChIInChI=1S/C24H29N3O3/c1-2-28-23-15-17(7-10-22(23)29-19-8-9-19)16-27-13-11-18(12-14-27)25-24-26-20-5-3-4-6-21(20)30-24/h3-7,10,15,18-19H,2,8-9,11-14,16H2,1H3,(H,25,26)
InChIKeyRYTQOQMGUDEDKO-UHFFFAOYSA-N
XLogP4.84
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyclopropyloxy-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[1-[(4-cyclopropyloxy-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine (CID 46882790) is N-[1-[(4-cyclopropyloxy-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[1-[(4-cyclopropyloxy-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[1-[(4-cyclopropyloxy-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine is CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC1CC1.
What is the InChIKey of N-[1-[(4-cyclopropyloxy-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
The InChIKey is RYTQOQMGUDEDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-2-28-23-15-17(7-10-22(23)29-19-8-9-19)16-27-13-11-18(12-14-27)25-24-26-20-5-3-4-6-21(20)30-24/h3-7,10,15,18-19H,2,8-9,11-14,16H2,1H3,(H,25,26).
What are the key properties of N-[1-[(4-cyclopropyloxy-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine?
N-[1-[(4-cyclopropyloxy-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine has a molecular weight of 407.51 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyclopropyloxy-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 46882790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).