N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide

C28H32ClN3O5 — CID 3465947

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
SMILESCc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CC(C)C)C(=O)Nc2ccc(C)c(Cl)c2)o1
InChIInChI=1S/C28H32ClN3O5/c1-18(2)13-32(28(34)30-22-8-5-19(3)24(29)12-22)16-27(33)31(15-23-9-6-20(4)37-23)14-21-7-10-25-26(11-21)36-17-35-25/h5-12,18H,13-17H2,1-4H3,(H,30,34)
InChIKeyADOHDGOANPEQRN-UHFFFAOYSA-N
MW526.03 g/mol
LogP6.00
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 3465947) has the molecular formula C28H32ClN3O5 and a molecular weight of 526.03 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
PubChem CID3465947
Molecular FormulaC28H32ClN3O5
Molecular Weight526.03 g/mol
Exact Mass525.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
SMILESCc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CC(C)C)C(=O)Nc2ccc(C)c(Cl)c2)o1
InChIInChI=1S/C28H32ClN3O5/c1-18(2)13-32(28(34)30-22-8-5-19(3)24(29)12-22)16-27(33)31(15-23-9-6-20(4)37-23)14-21-7-10-25-26(11-21)36-17-35-25/h5-12,18H,13-17H2,1-4H3,(H,30,34)
InChIKeyADOHDGOANPEQRN-UHFFFAOYSA-N
XLogP6.00
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.03
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 4119617
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3615827
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 5054943
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 5060410
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]urea
CID 1058687
(2S)-N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2-ethyl-N-(2-methylpropyl)hexanamide
CID 93109891
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(2-methylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 4577854
N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-methylpropyl(phenylcarbamoyl)amino]acetamide
CID 3572087
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,6-dimethylphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3285721
N-benzyl-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3972091
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-ethoxypropyl-[(3-methylphenyl)carbamoyl]amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3408964
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(3-chloro-4-methylphenyl)acetamide
CID 113163297

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 3465947) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide is Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CN(CC(C)C)C(=O)Nc2ccc(C)c(Cl)c2)o1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?
The InChIKey is ADOHDGOANPEQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O5/c1-18(2)13-32(28(34)30-22-8-5-19(3)24(29)12-22)16-27(33)31(15-23-9-6-20(4)37-23)14-21-7-10-25-26(11-21)36-17-35-25/h5-12,18H,13-17H2,1-4H3,(H,30,34).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 526.03 g/mol, XLogP of 6.00, 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-[(3-chloro-4-methylphenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 3465947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).