(2R)-2-[[3-chloro-4-(diethylamino)phenyl]diazenyl]-3-oxo-N-phenylbutanamide

C20H23ClN4O2 — CID 99120067

IUPAC(2R)-2-[[3-chloro-4-(diethylamino)phenyl]diazenyl]-3-oxo-N-phenylbutanamide
SMILESCCN(CC)c1ccc(/N=N/[C@H](C(C)=O)C(=O)Nc2ccccc2)cc1Cl
InChIInChI=1S/C20H23ClN4O2/c1-4-25(5-2)18-12-11-16(13-17(18)21)23-24-19(14(3)26)20(27)22-15-9-7-6-8-10-15/h6-13,19H,4-5H2,1-3H3,(H,22,27)/b24-23+/t19-/m1/s1
InChIKeyGYMUHTPDPOAHMH-FYTMPNSFSA-N
MW386.88 g/mol
LogP4.87
Rot. Bonds8

About (2R)-2-[[3-chloro-4-(diethylamino)phenyl]diazenyl]-3-oxo-N-phenylbutanamide

(2R)-2-[[3-chloro-4-(diethylamino)phenyl]diazenyl]-3-oxo-N-phenylbutanamide (PubChem CID 99120067) has the molecular formula C20H23ClN4O2 and a molecular weight of 386.88 g/mol. Its IUPAC name is (2R)-2-[[3-chloro-4-(diethylamino)phenyl]diazenyl]-3-oxo-N-phenylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[3-chloro-4-(diethylamino)phenyl]diazenyl]-3-oxo-N-phenylbutanamide
PubChem CID99120067
Molecular FormulaC20H23ClN4O2
Molecular Weight386.88 g/mol
Exact Mass386.15
IUPAC Name(2R)-2-[[3-chloro-4-(diethylamino)phenyl]diazenyl]-3-oxo-N-phenylbutanamide
SMILESCCN(CC)c1ccc(/N=N/[C@H](C(C)=O)C(=O)Nc2ccccc2)cc1Cl
InChIInChI=1S/C20H23ClN4O2/c1-4-25(5-2)18-12-11-16(13-17(18)21)23-24-19(14(3)26)20(27)22-15-9-7-6-8-10-15/h6-13,19H,4-5H2,1-3H3,(H,22,27)/b24-23+/t19-/m1/s1
InChIKeyGYMUHTPDPOAHMH-FYTMPNSFSA-N
XLogP4.87
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]benzoic acid
CID 87187557
5-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-sulfophenyl]benzenesulfonic acid
CID 56842487
2-[[4-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxo-N-phenylbutanamide;ethane
CID 123842474
4-chloro-3-[[1-[4-[[2-[[2-chloro-5-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide
CID 101321753
ethane;nitromethane;3-oxo-N-phenyl-2-phenyldiazenylbutanamide
CID 90704054
4-chloro-3-[[1-[4-[[2-[[2-chloro-5-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide
CID 101374336
2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[4-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(chloromethyl)phenyl]benzamide
CID 101321903
2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[2-(1-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(1-chloroethyl)phenyl]benzamide
CID 101321970
2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[3-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(2-chloroethyl)phenyl]benzamide
CID 101321973
2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[3-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[3-(chloromethyl)phenyl]benzamide
CID 101321890
2-[(4-chlorophenyl)diazenyl]-1-phenylbutane-1,3-dione
CID 19448
N-(4-chlorophenyl)-2-[(4-methyl-3-nitrophenyl)diazenyl]-3-oxobutanamide
CID 71372963

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-chloro-4-(diethylamino)phenyl]diazenyl]-3-oxo-N-phenylbutanamide?
The IUPAC name of (2R)-2-[[3-chloro-4-(diethylamino)phenyl]diazenyl]-3-oxo-N-phenylbutanamide (CID 99120067) is (2R)-2-[[3-chloro-4-(diethylamino)phenyl]diazenyl]-3-oxo-N-phenylbutanamide.
What is the SMILES notation for (2R)-2-[[3-chloro-4-(diethylamino)phenyl]diazenyl]-3-oxo-N-phenylbutanamide?
The canonical SMILES for (2R)-2-[[3-chloro-4-(diethylamino)phenyl]diazenyl]-3-oxo-N-phenylbutanamide is CCN(CC)c1ccc(/N=N/[C@H](C(C)=O)C(=O)Nc2ccccc2)cc1Cl.
What is the InChIKey of (2R)-2-[[3-chloro-4-(diethylamino)phenyl]diazenyl]-3-oxo-N-phenylbutanamide?
The InChIKey is GYMUHTPDPOAHMH-FYTMPNSFSA-N. The full InChI is InChI=1S/C20H23ClN4O2/c1-4-25(5-2)18-12-11-16(13-17(18)21)23-24-19(14(3)26)20(27)22-15-9-7-6-8-10-15/h6-13,19H,4-5H2,1-3H3,(H,22,27)/b24-23+/t19-/m1/s1.
What are the key properties of (2R)-2-[[3-chloro-4-(diethylamino)phenyl]diazenyl]-3-oxo-N-phenylbutanamide?
(2R)-2-[[3-chloro-4-(diethylamino)phenyl]diazenyl]-3-oxo-N-phenylbutanamide has a molecular weight of 386.88 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-chloro-4-(diethylamino)phenyl]diazenyl]-3-oxo-N-phenylbutanamide is sourced from PubChem (CID 99120067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).