N-benzyl-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-2,5-dimethylfuran-3-carboxamide

C28H34N2O5 — CID 4154568

IUPACN-benzyl-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-2,5-dimethylfuran-3-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)CCN(Cc2ccccc2)C(=O)c2cc(C)oc2C)cc1OC
InChIInChI=1S/C28H34N2O5/c1-20-17-24(21(2)35-20)28(32)30(19-23-9-7-6-8-10-23)16-14-27(31)29(3)15-13-22-11-12-25(33-4)26(18-22)34-5/h6-12,17-18H,13-16,19H2,1-5H3
InChIKeyNBXVNXHGBKGTSM-UHFFFAOYSA-N
MW478.59 g/mol
LogP4.65
Rot. Bonds11

About N-benzyl-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-2,5-dimethylfuran-3-carboxamide

N-benzyl-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-2,5-dimethylfuran-3-carboxamide (PubChem CID 4154568) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is N-benzyl-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-2,5-dimethylfuran-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-2,5-dimethylfuran-3-carboxamide
PubChem CID4154568
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC NameN-benzyl-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-2,5-dimethylfuran-3-carboxamide
SMILESCOc1ccc(CCN(C)C(=O)CCN(Cc2ccccc2)C(=O)c2cc(C)oc2C)cc1OC
InChIInChI=1S/C28H34N2O5/c1-20-17-24(21(2)35-20)28(32)30(19-23-9-7-6-8-10-23)16-14-27(31)29(3)15-13-22-11-12-25(33-4)26(18-22)34-5/h6-12,17-18H,13-16,19H2,1-5H3
InChIKeyNBXVNXHGBKGTSM-UHFFFAOYSA-N
XLogP4.65
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-aminopropyl)-N-benzyl-2,5-dimethylfuran-3-carboxamide
CID 107366158
N-benzyl-N-[3-(tert-butylamino)-3-oxopropyl]-2,5-dimethylfuran-3-carboxamide
CID 4154565
N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-N-[(4-fluorophenyl)methyl]pyrazine-2-carboxamide
CID 4143530
N-benzyl-N-[3-(cyclopropylamino)-3-oxopropyl]-2,5-dimethylfuran-3-carboxamide
CID 815268
3-[[2-[2-[benzyl(methyl)carbamoyl]phenyl]benzoyl]-[2-(4-ethoxy-3-methoxyphenyl)ethyl]amino]propanoic acid
CID 69430457
N-benzyl-5-[[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-N-(2-phenylethyl)furan-2-carboxamide
CID 5008324
N-benzyl-N-[3-(butan-2-ylamino)-3-oxopropyl]-2,5-dimethylfuran-3-carboxamide
CID 42780264
N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-2,5-dimethylfuran-3-carboxamide
CID 110907502
2-[[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]phenoxy]methyl]benzoic acid
CID 10367746
5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide
CID 3996326
3-[[2-[2-[benzyl(ethyl)carbamoyl]phenyl]benzoyl]-[2-(3-ethoxy-4-methoxyphenyl)ethyl]amino]propanoic acid
CID 69426104
N-(2-aminoethyl)-2,5-dimethyl-N-(2-phenylethyl)furan-3-carboxamide;hydrochloride
CID 120886169

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-2,5-dimethylfuran-3-carboxamide?
The IUPAC name of N-benzyl-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-2,5-dimethylfuran-3-carboxamide (CID 4154568) is N-benzyl-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-2,5-dimethylfuran-3-carboxamide.
What is the SMILES notation for N-benzyl-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-2,5-dimethylfuran-3-carboxamide?
The canonical SMILES for N-benzyl-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-2,5-dimethylfuran-3-carboxamide is COc1ccc(CCN(C)C(=O)CCN(Cc2ccccc2)C(=O)c2cc(C)oc2C)cc1OC.
What is the InChIKey of N-benzyl-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-2,5-dimethylfuran-3-carboxamide?
The InChIKey is NBXVNXHGBKGTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-20-17-24(21(2)35-20)28(32)30(19-23-9-7-6-8-10-23)16-14-27(31)29(3)15-13-22-11-12-25(33-4)26(18-22)34-5/h6-12,17-18H,13-16,19H2,1-5H3.
What are the key properties of N-benzyl-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-2,5-dimethylfuran-3-carboxamide?
N-benzyl-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-2,5-dimethylfuran-3-carboxamide has a molecular weight of 478.59 g/mol, XLogP of 4.65, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-oxopropyl]-2,5-dimethylfuran-3-carboxamide is sourced from PubChem (CID 4154568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).