N-[3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]furan-2-carboxamide

C21H27N3O3 — CID 42908988

IUPACN-[3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]furan-2-carboxamide
SMILESCC(C)C(NC(=O)c1ccco1)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H27N3O3/c1-15(2)19(23-20(25)18-7-6-14-27-18)21(26)22-16-8-10-17(11-9-16)24-12-4-3-5-13-24/h6-11,14-15,19H,3-5,12-13H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyXQGVFCFDZQWHHP-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.66
Rot. Bonds6

About N-[3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]furan-2-carboxamide

N-[3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]furan-2-carboxamide (PubChem CID 42908988) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-[3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]furan-2-carboxamide
PubChem CID42908988
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC NameN-[3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]furan-2-carboxamide
SMILESCC(C)C(NC(=O)c1ccco1)C(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H27N3O3/c1-15(2)19(23-20(25)18-7-6-14-27-18)21(26)22-16-8-10-17(11-9-16)24-12-4-3-5-13-24/h6-11,14-15,19H,3-5,12-13H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyXQGVFCFDZQWHHP-UHFFFAOYSA-N
XLogP3.66
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.66
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-[(2S)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]furan-2-carboxamide
CID 7611111
N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-pyrrolidin-1-ylanilino)butan-2-yl]furan-2-carboxamide
CID 42146908
N-[4-[(4-piperidin-1-ylphenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 26243989
N-[(2R)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 42562193
N-[1-(3-hydroxyanilino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 78783328
N-[3-methyl-1-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-oxobutan-2-yl]furan-2-carboxamide
CID 134016359
N-[(2S)-1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 9259995
N-[(2S)-3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]furan-2-carboxamide
CID 9138688
N-[(2S)-1-[[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 2481546
2-ethoxy-N-[(2S)-3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]benzamide
CID 2415620
ethyl N-[1-[4-(azepan-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55650062
N-[(2S)-1-[ethyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 55943008

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]furan-2-carboxamide (CID 42908988) is N-[3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]furan-2-carboxamide is CC(C)C(NC(=O)c1ccco1)C(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of N-[3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]furan-2-carboxamide?
The InChIKey is XQGVFCFDZQWHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15(2)19(23-20(25)18-7-6-14-27-18)21(26)22-16-8-10-17(11-9-16)24-12-4-3-5-13-24/h6-11,14-15,19H,3-5,12-13H2,1-2H3,(H,22,26)(H,23,25).
What are the key properties of N-[3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]furan-2-carboxamide?
N-[3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]furan-2-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-oxo-1-(4-piperidin-1-ylanilino)butan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 42908988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).