N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-methylphenyl)carbamoyl-propan-2-ylamino]acetamide

C26H29N3O5 — CID 4068535

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-methylphenyl)carbamoyl-propan-2-ylamino]acetamide
SMILESCc1ccc(NC(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc2ccco2)C(C)C)cc1
InChIInChI=1S/C26H29N3O5/c1-18(2)29(26(31)27-21-9-6-19(3)7-10-21)16-25(30)28(15-22-5-4-12-32-22)14-20-8-11-23-24(13-20)34-17-33-23/h4-13,18H,14-17H2,1-3H3,(H,27,31)
InChIKeyOXJVODJQJXKATC-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.79
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-methylphenyl)carbamoyl-propan-2-ylamino]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-methylphenyl)carbamoyl-propan-2-ylamino]acetamide (PubChem CID 4068535) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-methylphenyl)carbamoyl-propan-2-ylamino]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-methylphenyl)carbamoyl-propan-2-ylamino]acetamide
PubChem CID4068535
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-methylphenyl)carbamoyl-propan-2-ylamino]acetamide
SMILESCc1ccc(NC(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc2ccco2)C(C)C)cc1
InChIInChI=1S/C26H29N3O5/c1-18(2)29(26(31)27-21-9-6-19(3)7-10-21)16-25(30)28(15-22-5-4-12-32-22)14-20-8-11-23-24(13-20)34-17-33-23/h4-13,18H,14-17H2,1-3H3,(H,27,31)
InChIKeyOXJVODJQJXKATC-UHFFFAOYSA-N
XLogP4.79
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-propan-2-ylamino]-N-(furan-2-ylmethyl)acetamide
CID 3556622
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-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]acetamide
CID 3355018
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 4077906
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)carbamoyl-propan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3634212
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 5054943
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-bromo-N-propan-2-ylbenzamide
CID 4179115
N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
CID 4252861
1-(1,3-benzodioxol-5-ylmethyl)-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)urea
CID 42724349
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide
CID 4660130
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 5129283
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4577854

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-methylphenyl)carbamoyl-propan-2-ylamino]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-methylphenyl)carbamoyl-propan-2-ylamino]acetamide (CID 4068535) is N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-methylphenyl)carbamoyl-propan-2-ylamino]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-methylphenyl)carbamoyl-propan-2-ylamino]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-methylphenyl)carbamoyl-propan-2-ylamino]acetamide is Cc1ccc(NC(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc2ccco2)C(C)C)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-methylphenyl)carbamoyl-propan-2-ylamino]acetamide?
The InChIKey is OXJVODJQJXKATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-18(2)29(26(31)27-21-9-6-19(3)7-10-21)16-25(30)28(15-22-5-4-12-32-22)14-20-8-11-23-24(13-20)34-17-33-23/h4-13,18H,14-17H2,1-3H3,(H,27,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-methylphenyl)carbamoyl-propan-2-ylamino]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(4-methylphenyl)carbamoyl-propan-2-ylamino]acetamide has a molecular weight of 463.53 g/mol, XLogP of 4.79, 8 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)-N-(furan-2-ylmethyl)-2-[(4-methylphenyl)carbamoyl-propan-2-ylamino]acetamide is sourced from PubChem (CID 4068535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).