N-benzyl-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide

C26H31N3O4 — CID 4188769

IUPACN-benzyl-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
SMILESCOc1cccc(NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2ccc(C)o2)C(C)C)c1
InChIInChI=1S/C26H31N3O4/c1-19(2)29(26(31)27-22-11-8-12-23(15-22)32-4)18-25(30)28(16-21-9-6-5-7-10-21)17-24-14-13-20(3)33-24/h5-15,19H,16-18H2,1-4H3,(H,27,31)
InChIKeyACAJJSWDCQFFML-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.07
Rot. Bonds9

About N-benzyl-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide

N-benzyl-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 4188769) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is N-benzyl-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
PubChem CID4188769
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC NameN-benzyl-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
SMILESCOc1cccc(NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2ccc(C)o2)C(C)C)c1
InChIInChI=1S/C26H31N3O4/c1-19(2)29(26(31)27-22-11-8-12-23(15-22)32-4)18-25(30)28(16-21-9-6-5-7-10-21)17-24-14-13-20(3)33-24/h5-15,19H,16-18H2,1-4H3,(H,27,31)
InChIKeyACAJJSWDCQFFML-UHFFFAOYSA-N
XLogP5.07
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-(furan-2-ylmethyl)-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]acetamide
CID 4189347
N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide
CID 4669024
1-benzyl-3-(3-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]thiourea
CID 4284600
N-benzyl-2-[(2,4-dichlorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 4260124
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]acetamide
CID 3355018
N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-methylpropyl(phenylcarbamoyl)amino]acetamide
CID 3572087
N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide
CID 3686088
N-benzyl-2-[cyclopropyl-[(3-methoxyphenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 1058435
N-benzyl-2-[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 4620328
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 1028758
N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4195117
N-benzyl-2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 1060106

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 4188769) is N-benzyl-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide is COc1cccc(NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2ccc(C)o2)C(C)C)c1.
What is the InChIKey of N-benzyl-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide?
The InChIKey is ACAJJSWDCQFFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-19(2)29(26(31)27-22-11-8-12-23(15-22)32-4)18-25(30)28(16-21-9-6-5-7-10-21)17-24-14-13-20(3)33-24/h5-15,19H,16-18H2,1-4H3,(H,27,31).
What are the key properties of N-benzyl-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide?
N-benzyl-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 449.55 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 4188769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).