N-butan-2-yl-N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C27H30N2O5 — CID 5041792

IUPACN-butan-2-yl-N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCC(C)N(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H30N2O5/c1-3-20(2)29(27(31)22-11-12-24-25(16-22)34-19-33-24)18-26(30)28(17-23-10-7-15-32-23)14-13-21-8-5-4-6-9-21/h4-12,15-16,20H,3,13-14,17-19H2,1-2H3
InChIKeyPKSOCAIPXQGXJF-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.52
Rot. Bonds10

About N-butan-2-yl-N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-butan-2-yl-N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 5041792) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID5041792
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC NameN-butan-2-yl-N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESCCC(C)N(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H30N2O5/c1-3-20(2)29(27(31)22-11-12-24-25(16-22)34-19-33-24)18-26(30)28(17-23-10-7-15-32-23)14-13-21-8-5-4-6-9-21/h4-12,15-16,20H,3,13-14,17-19H2,1-2H3
InChIKeyPKSOCAIPXQGXJF-UHFFFAOYSA-N
XLogP4.52
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-4-butyl-N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]benzamide
CID 5123105
N-[(2R)-butan-2-yl]-N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-2-methylpropanamide
CID 7439809
2-[acetyl-[(2S)-butan-2-yl]amino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
CID 7416543
2-[[(2S)-butan-2-yl]-(2-chloroacetyl)amino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
CID 93109685
N-[(2R)-butan-2-yl]-N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]butanamide
CID 93109689
N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 42773032
N-[(2R)-butan-2-yl]-N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-2-methoxybenzamide
CID 93109724
N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-phenylbenzamide
CID 4297031
N-[(2S)-butan-2-yl]-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]furan-2-carboxamide
CID 7412289
N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-2-methyl-N-propan-2-ylpropanamide
CID 3886469
ethyl 4-[butan-2-yl-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]amino]-4-oxobutanoate
CID 4593818
2-[dimethylcarbamoyl(propan-2-yl)amino]-N-(furan-2-ylmethyl)-N-(2-phenylethyl)acetamide
CID 42772862

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-butan-2-yl-N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 5041792) is N-butan-2-yl-N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-butan-2-yl-N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-butan-2-yl-N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is CCC(C)N(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-butan-2-yl-N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is PKSOCAIPXQGXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-3-20(2)29(27(31)22-11-12-24-25(16-22)34-19-33-24)18-26(30)28(17-23-10-7-15-32-23)14-13-21-8-5-4-6-9-21/h4-12,15-16,20H,3,13-14,17-19H2,1-2H3.
What are the key properties of N-butan-2-yl-N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-butan-2-yl-N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 4.52, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 5041792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).