N-[3-[[tert-butylcarbamoyl(1-phenylethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide

C27H34N4O3 — CID 42817506

IUPACN-[3-[[tert-butylcarbamoyl(1-phenylethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
SMILESCC(c1ccccc1)N(Cc1cc(NC(=O)c2ccco2)ccc1N(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C27H34N4O3/c1-19(20-11-8-7-9-12-20)31(26(33)29-27(2,3)4)18-21-17-22(14-15-23(21)30(5)6)28-25(32)24-13-10-16-34-24/h7-17,19H,18H2,1-6H3,(H,28,32)(H,29,33)
InChIKeyOIGZSIAQRPPXGZ-UHFFFAOYSA-N
MW462.59 g/mol
LogP5.67
Rot. Bonds7

About N-[3-[[tert-butylcarbamoyl(1-phenylethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide

N-[3-[[tert-butylcarbamoyl(1-phenylethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide (PubChem CID 42817506) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is N-[3-[[tert-butylcarbamoyl(1-phenylethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[tert-butylcarbamoyl(1-phenylethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
PubChem CID42817506
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC NameN-[3-[[tert-butylcarbamoyl(1-phenylethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
SMILESCC(c1ccccc1)N(Cc1cc(NC(=O)c2ccco2)ccc1N(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C27H34N4O3/c1-19(20-11-8-7-9-12-20)31(26(33)29-27(2,3)4)18-21-17-22(14-15-23(21)30(5)6)28-25(32)24-13-10-16-34-24/h7-17,19H,18H2,1-6H3,(H,28,32)(H,29,33)
InChIKeyOIGZSIAQRPPXGZ-UHFFFAOYSA-N
XLogP5.67
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 46138547
N-[4-(dimethylamino)-3-[[[(2S)-3-methylbutan-2-yl]-[(2R)-2-phenylbutanoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 93129415
N-[4-(dimethylamino)-3-[[[(1S)-1-phenylethyl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl]-3,3-dimethylbutanamide
CID 93129484
N-[[5-[[(2R)-2-chloropropanoyl]amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-[(1R)-1-phenylethyl]propanamide
CID 93019446
N-[[5-[(2-chloroacetyl)amino]-2-(dimethylamino)phenyl]methyl]-2,2-dimethyl-N-(1-phenylethyl)propanamide
CID 46111076
N-[3-[[cyclohexyl(2,2-dimethylpropanoyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 42817047
N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-2-methoxybenzamide
CID 93019440
3-chloro-N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(1R)-1-phenylethyl]amino]methyl]phenyl]-2,2-dimethylpropanamide
CID 93019428
N-[4-(dimethylamino)-3-[[2,2-dimethylpropanoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]furan-2-carboxamide
CID 42816360
N-[3-amino-4-(dimethylamino)phenyl]furan-2-carboxamide
CID 91676109
N-[4-(dimethylamino)-3-[[2-ethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl]furan-2-carboxamide
CID 42817244
N-[[2-(dimethylamino)-5-[(2-methoxyacetyl)amino]phenyl]methyl]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide
CID 93129389

Frequently Asked Questions

What is the IUPAC name of N-[3-[[tert-butylcarbamoyl(1-phenylethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[[tert-butylcarbamoyl(1-phenylethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide (CID 42817506) is N-[3-[[tert-butylcarbamoyl(1-phenylethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[tert-butylcarbamoyl(1-phenylethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[tert-butylcarbamoyl(1-phenylethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide is CC(c1ccccc1)N(Cc1cc(NC(=O)c2ccco2)ccc1N(C)C)C(=O)NC(C)(C)C.
What is the InChIKey of N-[3-[[tert-butylcarbamoyl(1-phenylethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide?
The InChIKey is OIGZSIAQRPPXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-19(20-11-8-7-9-12-20)31(26(33)29-27(2,3)4)18-21-17-22(14-15-23(21)30(5)6)28-25(32)24-13-10-16-34-24/h7-17,19H,18H2,1-6H3,(H,28,32)(H,29,33).
What are the key properties of N-[3-[[tert-butylcarbamoyl(1-phenylethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide?
N-[3-[[tert-butylcarbamoyl(1-phenylethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide has a molecular weight of 462.59 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[tert-butylcarbamoyl(1-phenylethyl)amino]methyl]-4-(dimethylamino)phenyl]furan-2-carboxamide is sourced from PubChem (CID 42817506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).