N-(1,3-benzodioxol-5-ylmethyl)-1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclopropylmethanamine

C26H29N3O4 — CID 56668438

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclopropylmethanamine
SMILESc1ccc(Cc2nc(C(NCc3ccc4c(c3)OCO4)C3CC3)oc2N2CCOCC2)cc1
InChIInChI=1S/C26H29N3O4/c1-2-4-18(5-3-1)14-21-26(29-10-12-30-13-11-29)33-25(28-21)24(20-7-8-20)27-16-19-6-9-22-23(15-19)32-17-31-22/h1-6,9,15,20,24,27H,7-8,10-14,16-17H2
InChIKeyUPCNXPYTSQIKMW-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.07
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclopropylmethanamine

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclopropylmethanamine (PubChem CID 56668438) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclopropylmethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclopropylmethanamine
PubChem CID56668438
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclopropylmethanamine
SMILESc1ccc(Cc2nc(C(NCc3ccc4c(c3)OCO4)C3CC3)oc2N2CCOCC2)cc1
InChIInChI=1S/C26H29N3O4/c1-2-4-18(5-3-1)14-21-26(29-10-12-30-13-11-29)33-25(28-21)24(20-7-8-20)27-16-19-6-9-22-23(15-19)32-17-31-22/h1-6,9,15,20,24,27H,7-8,10-14,16-17H2
InChIKeyUPCNXPYTSQIKMW-UHFFFAOYSA-N
XLogP4.07
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclopropyl-N-(furan-2-ylmethyl)methanamine
CID 56665422
1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-N-[(4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 56672876
1-[4-[(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]-1-(3-fluorophenyl)-N,N-dimethylmethanamine
CID 23633442
1-(1,3-benzodioxol-5-yl)-N-[(5-morpholin-4-yl-3-phenyl-1,2-oxazol-4-yl)methyl]methanamine
CID 46014698
N-(1,3-benzodioxol-5-ylmethyl)-4-morpholin-4-ylaniline
CID 755929
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-morpholin-4-yl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100791497
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-morpholin-4-ylphenyl)oxamide
CID 108508569
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 112912254
(2R)-2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylethanol
CID 107862523
1-cyclopropyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-phenylmethanamine
CID 43804387
N-(1,3-benzodioxol-5-ylmethyl)-6-morpholin-4-yl-9-propan-2-ylpurin-2-amine
CID 10960266
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 17431563

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclopropylmethanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclopropylmethanamine (CID 56668438) is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclopropylmethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclopropylmethanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclopropylmethanamine is c1ccc(Cc2nc(C(NCc3ccc4c(c3)OCO4)C3CC3)oc2N2CCOCC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclopropylmethanamine?
The InChIKey is UPCNXPYTSQIKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-2-4-18(5-3-1)14-21-26(29-10-12-30-13-11-29)33-25(28-21)24(20-7-8-20)27-16-19-6-9-22-23(15-19)32-17-31-22/h1-6,9,15,20,24,27H,7-8,10-14,16-17H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclopropylmethanamine?
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclopropylmethanamine has a molecular weight of 447.54 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclopropylmethanamine is sourced from PubChem (CID 56668438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).