N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide

C34H44N4O3 — CID 98097292

IUPACN-benzyl-N-[(1S)-2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide
SMILESCN(C)c1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2ccc(CN3CCCCC3)o2)cc1
InChIInChI=1S/C34H44N4O3/c1-36(2)29-18-16-27(17-19-29)32(33(39)35-28-14-8-4-9-15-28)38(24-26-12-6-3-7-13-26)34(40)31-21-20-30(41-31)25-37-22-10-5-11-23-37/h3,6-7,12-13,16-21,28,32H,4-5,8-11,14-15,22-25H2,1-2H3,(H,35,39)/t32-/m0/s1
InChIKeyNFDKTVJWOZPUFL-YTTGMZPUSA-N
MW556.75 g/mol
LogP6.16
Rot. Bonds10

About N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide

N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide (PubChem CID 98097292) has the molecular formula C34H44N4O3 and a molecular weight of 556.75 g/mol. Its IUPAC name is N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[(1S)-2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide
PubChem CID98097292
Molecular FormulaC34H44N4O3
Molecular Weight556.75 g/mol
Exact Mass556.34
IUPAC NameN-benzyl-N-[(1S)-2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide
SMILESCN(C)c1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2ccc(CN3CCCCC3)o2)cc1
InChIInChI=1S/C34H44N4O3/c1-36(2)29-18-16-27(17-19-29)32(33(39)35-28-14-8-4-9-15-28)38(24-26-12-6-3-7-13-26)34(40)31-21-20-30(41-31)25-37-22-10-5-11-23-37/h3,6-7,12-13,16-21,28,32H,4-5,8-11,14-15,22-25H2,1-2H3,(H,35,39)/t32-/m0/s1
InChIKeyNFDKTVJWOZPUFL-YTTGMZPUSA-N
XLogP6.16
TPSA69.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.75
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-[2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]furan-2-carboxamide
CID 3196449
N-benzyl-N-[(1R)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide
CID 1142313
N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide
CID 3174511
N-[(2-chlorophenyl)methyl]-N-[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide
CID 3666354
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-5-(morpholin-4-ylmethyl)furan-2-carboxamide
CID 1142293
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-5-(morpholin-4-ylmethyl)-N-(thiophen-2-ylmethyl)furan-2-carboxamide
CID 3174519
N-[(1S)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[(4-methylphenyl)methyl]furan-2-carboxamide
CID 7145267
N-[(1R)-2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 1441797
(2S)-N-cyclohexyl-2-(dibenzylamino)-2-(4-methylphenyl)acetamide
CID 94233334
3-(1-benzylpiperidin-4-yl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea
CID 55457360
N-[(1R)-2-(cyclopentylamino)-1-(4-morpholin-4-ylphenyl)-2-oxoethyl]-N-[(4-methylphenyl)methyl]furan-2-carboxamide
CID 40784408
N-[2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-N-cyclopropylfuran-2-carboxamide
CID 24792687

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide?
The IUPAC name of N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide (CID 98097292) is N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide?
The canonical SMILES for N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide is CN(C)c1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2ccc(CN3CCCCC3)o2)cc1.
What is the InChIKey of N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide?
The InChIKey is NFDKTVJWOZPUFL-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H44N4O3/c1-36(2)29-18-16-27(17-19-29)32(33(39)35-28-14-8-4-9-15-28)38(24-26-12-6-3-7-13-26)34(40)31-21-20-30(41-31)25-37-22-10-5-11-23-37/h3,6-7,12-13,16-21,28,32H,4-5,8-11,14-15,22-25H2,1-2H3,(H,35,39)/t32-/m0/s1.
What are the key properties of N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide?
N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide has a molecular weight of 556.75 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1S)-2-(cyclohexylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]-5-(piperidin-1-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 98097292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).