N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(2,4-dimethoxyphenyl)propanamide

C23H27N3O4 — CID 90618991

IUPACN-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(2,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NCC2CCCN2c2nc3ccccc3o2)c(OC)c1
InChIInChI=1S/C23H27N3O4/c1-28-18-11-9-16(21(14-18)29-2)10-12-22(27)24-15-17-6-5-13-26(17)23-25-19-7-3-4-8-20(19)30-23/h3-4,7-9,11,14,17H,5-6,10,12-13,15H2,1-2H3,(H,24,27)
InChIKeyYNQOSVXLWNIPIW-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.56
Rot. Bonds8

About N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(2,4-dimethoxyphenyl)propanamide

N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(2,4-dimethoxyphenyl)propanamide (PubChem CID 90618991) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(2,4-dimethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(2,4-dimethoxyphenyl)propanamide
PubChem CID90618991
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC NameN-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(2,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NCC2CCCN2c2nc3ccccc3o2)c(OC)c1
InChIInChI=1S/C23H27N3O4/c1-28-18-11-9-16(21(14-18)29-2)10-12-22(27)24-15-17-6-5-13-26(17)23-25-19-7-3-4-8-20(19)30-23/h3-4,7-9,11,14,17H,5-6,10,12-13,15H2,1-2H3,(H,24,27)
InChIKeyYNQOSVXLWNIPIW-UHFFFAOYSA-N
XLogP3.56
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-(2-methoxyphenoxy)acetamide
CID 90618920
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(4-methoxy-3-phenylmethoxyphenyl)propanamide
CID 90618983
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-ethoxyacetamide
CID 90618857
N-[[(2R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-6-methoxy-1H-indole-2-carboxamide
CID 99874542
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-(3-methoxyphenyl)benzamide
CID 90618958
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-(2-fluorophenoxy)acetamide
CID 90618902
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 90618934
N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-(1-methylindol-3-yl)acetamide
CID 99874503
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3,4-diethoxybenzamide
CID 90619088
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-methylbenzamide
CID 90619120
1-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-phenylurea
CID 90619144
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 90619237

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(2,4-dimethoxyphenyl)propanamide?
The IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(2,4-dimethoxyphenyl)propanamide (CID 90618991) is N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(2,4-dimethoxyphenyl)propanamide.
What is the SMILES notation for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(2,4-dimethoxyphenyl)propanamide?
The canonical SMILES for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(2,4-dimethoxyphenyl)propanamide is COc1ccc(CCC(=O)NCC2CCCN2c2nc3ccccc3o2)c(OC)c1.
What is the InChIKey of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(2,4-dimethoxyphenyl)propanamide?
The InChIKey is YNQOSVXLWNIPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-28-18-11-9-16(21(14-18)29-2)10-12-22(27)24-15-17-6-5-13-26(17)23-25-19-7-3-4-8-20(19)30-23/h3-4,7-9,11,14,17H,5-6,10,12-13,15H2,1-2H3,(H,24,27).
What are the key properties of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(2,4-dimethoxyphenyl)propanamide?
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(2,4-dimethoxyphenyl)propanamide has a molecular weight of 409.49 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(2,4-dimethoxyphenyl)propanamide is sourced from PubChem (CID 90618991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).