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

C29H31N3O4 — CID 90618983

IUPACN-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(4-methoxy-3-phenylmethoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NCC2CCCN2c2nc3ccccc3o2)cc1OCc1ccccc1
InChIInChI=1S/C29H31N3O4/c1-34-26-15-13-21(18-27(26)35-20-22-8-3-2-4-9-22)14-16-28(33)30-19-23-10-7-17-32(23)29-31-24-11-5-6-12-25(24)36-29/h2-6,8-9,11-13,15,18,23H,7,10,14,16-17,19-20H2,1H3,(H,30,33)
InChIKeyJTFGAMDHJSCBJI-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.13
Rot. Bonds10

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

N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(4-methoxy-3-phenylmethoxyphenyl)propanamide (PubChem CID 90618983) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(4-methoxy-3-phenylmethoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(4-methoxy-3-phenylmethoxyphenyl)propanamide
PubChem CID90618983
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC NameN-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(4-methoxy-3-phenylmethoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NCC2CCCN2c2nc3ccccc3o2)cc1OCc1ccccc1
InChIInChI=1S/C29H31N3O4/c1-34-26-15-13-21(18-27(26)35-20-22-8-3-2-4-9-22)14-16-28(33)30-19-23-10-7-17-32(23)29-31-24-11-5-6-12-25(24)36-29/h2-6,8-9,11-13,15,18,23H,7,10,14,16-17,19-20H2,1H3,(H,30,33)
InChIKeyJTFGAMDHJSCBJI-UHFFFAOYSA-N
XLogP5.13
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(4-methoxy-3-phenylmethoxyphenyl)propanamide?
The IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(4-methoxy-3-phenylmethoxyphenyl)propanamide (CID 90618983) is N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(4-methoxy-3-phenylmethoxyphenyl)propanamide.
What is the SMILES notation for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(4-methoxy-3-phenylmethoxyphenyl)propanamide?
The canonical SMILES for N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(4-methoxy-3-phenylmethoxyphenyl)propanamide is COc1ccc(CCC(=O)NCC2CCCN2c2nc3ccccc3o2)cc1OCc1ccccc1.
What is the InChIKey of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(4-methoxy-3-phenylmethoxyphenyl)propanamide?
The InChIKey is JTFGAMDHJSCBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-34-26-15-13-21(18-27(26)35-20-22-8-3-2-4-9-22)14-16-28(33)30-19-23-10-7-17-32(23)29-31-24-11-5-6-12-25(24)36-29/h2-6,8-9,11-13,15,18,23H,7,10,14,16-17,19-20H2,1H3,(H,30,33).
What are the key properties of N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(4-methoxy-3-phenylmethoxyphenyl)propanamide?
N-[[1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3-(4-methoxy-3-phenylmethoxyphenyl)propanamide has a molecular weight of 485.58 g/mol, XLogP of 5.13, 10 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-(4-methoxy-3-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 90618983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).