N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide

C22H29N3O5 — CID 5094911

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide
SMILESCCNC(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1)CC(C)C
InChIInChI=1S/C22H29N3O5/c1-4-23-22(27)25(11-16(2)3)14-21(26)24(13-18-6-5-9-28-18)12-17-7-8-19-20(10-17)30-15-29-19/h5-10,16H,4,11-15H2,1-3H3,(H,23,27)
InChIKeyNQBQGULGSOSVLJ-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.22
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide (PubChem CID 5094911) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide
PubChem CID5094911
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide
SMILESCCNC(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1)CC(C)C
InChIInChI=1S/C22H29N3O5/c1-4-23-22(27)25(11-16(2)3)14-21(26)24(13-18-6-5-9-28-18)12-17-7-8-19-20(10-17)30-15-29-19/h5-10,16H,4,11-15H2,1-3H3,(H,23,27)
InChIKeyNQBQGULGSOSVLJ-UHFFFAOYSA-N
XLogP3.22
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4577854
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 4252670
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-3-methylbutanamide
CID 42773400
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-2-methylpropanamide
CID 5038218
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)pentanamide
CID 42724557
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide
CID 4179115
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-methylphenyl)carbamoyl-propan-2-ylamino]acetamide
CID 4068535
ethyl 2-[[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(2-methylpropyl)carbamoyl]amino]acetate
CID 4682727
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)acetamide
CID 3556622
1-(1,3-benzodioxol-5-ylmethyl)-3-tert-butyl-1-(furan-2-ylmethyl)urea
CID 42724338
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)acetamide
CID 3247733
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 4617118

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide (CID 5094911) is N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide is CCNC(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1)CC(C)C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is NQBQGULGSOSVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-4-23-22(27)25(11-16(2)3)14-21(26)24(13-18-6-5-9-28-18)12-17-7-8-19-20(10-17)30-15-29-19/h5-10,16H,4,11-15H2,1-3H3,(H,23,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 415.49 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 5094911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).