N-[4-[6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-4H-pyran-2-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide

C31H31ClN4O2 — CID 11478040

IUPACN-[4-[6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-4H-pyran-2-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide
SMILESCC(C)C(C(=O)Nc1ccc(C2=CC(c3ccc(N(C)C)cc3)C(C#N)=C(N)O2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C31H31ClN4O2/c1-19(2)29(22-5-11-23(32)12-6-22)31(37)35-24-13-7-21(8-14-24)28-17-26(27(18-33)30(34)38-28)20-9-15-25(16-10-20)36(3)4/h5-17,19,26,29H,34H2,1-4H3,(H,35,37)
InChIKeyCOEGZYDTBUONTD-UHFFFAOYSA-N
MW527.07 g/mol
LogP6.63
Rot. Bonds7

About N-[4-[6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-4H-pyran-2-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide

N-[4-[6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-4H-pyran-2-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide (PubChem CID 11478040) has the molecular formula C31H31ClN4O2 and a molecular weight of 527.07 g/mol. Its IUPAC name is N-[4-[6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-4H-pyran-2-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-4H-pyran-2-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide
PubChem CID11478040
Molecular FormulaC31H31ClN4O2
Molecular Weight527.07 g/mol
Exact Mass526.21
IUPAC NameN-[4-[6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-4H-pyran-2-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide
SMILESCC(C)C(C(=O)Nc1ccc(C2=CC(c3ccc(N(C)C)cc3)C(C#N)=C(N)O2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C31H31ClN4O2/c1-19(2)29(22-5-11-23(32)12-6-22)31(37)35-24-13-7-21(8-14-24)28-17-26(27(18-33)30(34)38-28)20-9-15-25(16-10-20)36(3)4/h5-17,19,26,29H,34H2,1-4H3,(H,35,37)
InChIKeyCOEGZYDTBUONTD-UHFFFAOYSA-N
XLogP6.63
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.07
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]butanamide
CID 42909302
N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide
CID 11443570
4-[[(2R)-2-(4-chlorophenyl)-3-methylbutanoyl]amino]-N,N-diethylbenzamide
CID 8503860
(2S)-2-(4-chlorophenyl)-N-[4-(difluoromethylsulfanyl)phenyl]-3-methylbutanamide
CID 7944876
2-chloro-5-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]benzamide
CID 43055354
2-amino-N-(4-chlorophenyl)-3-methylbutanamide
CID 18994324
(2R)-2-amino-N-(4-chlorophenyl)propanamide
CID 7183165
(2S)-2-(4-chlorophenyl)-3-methyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]butanamide
CID 9145300
(2S)-2-amino-N-[4-(dimethylamino)phenyl]-3-[4-(1-hydroxyethyl)phenyl]propanamide
CID 66751193
(Z)-N-(4-chlorophenyl)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 1270006
N-(4-chlorophenyl)-2-hydroxy-3-methylbutanamide
CID 117059282
N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-2-(4-fluorophenyl)-3-methylbutanamide
CID 110619451

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-4H-pyran-2-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide?
The IUPAC name of N-[4-[6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-4H-pyran-2-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide (CID 11478040) is N-[4-[6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-4H-pyran-2-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide.
What is the SMILES notation for N-[4-[6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-4H-pyran-2-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide?
The canonical SMILES for N-[4-[6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-4H-pyran-2-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide is CC(C)C(C(=O)Nc1ccc(C2=CC(c3ccc(N(C)C)cc3)C(C#N)=C(N)O2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[4-[6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-4H-pyran-2-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide?
The InChIKey is COEGZYDTBUONTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O2/c1-19(2)29(22-5-11-23(32)12-6-22)31(37)35-24-13-7-21(8-14-24)28-17-26(27(18-33)30(34)38-28)20-9-15-25(16-10-20)36(3)4/h5-17,19,26,29H,34H2,1-4H3,(H,35,37).
What are the key properties of N-[4-[6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-4H-pyran-2-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide?
N-[4-[6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-4H-pyran-2-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide has a molecular weight of 527.07 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-amino-5-cyano-4-[4-(dimethylamino)phenyl]-4H-pyran-2-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide is sourced from PubChem (CID 11478040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).