(Z)-3-(3-bromoanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

C17H19BrN4O2 — CID 108815549

IUPAC(Z)-3-(3-bromoanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESN#C/C(=C/Nc1cccc(Br)c1)C(=O)NCCCN1CCCC1=O
InChIInChI=1S/C17H19BrN4O2/c18-14-4-1-5-15(10-14)21-12-13(11-19)17(24)20-7-3-9-22-8-2-6-16(22)23/h1,4-5,10,12,21H,2-3,6-9H2,(H,20,24)/b13-12-
InChIKeyHNHIGUWNSGBJST-SEYXRHQNSA-N
MW391.27 g/mol
LogP2.40
Rot. Bonds7

About (Z)-3-(3-bromoanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

(Z)-3-(3-bromoanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 108815549) has the molecular formula C17H19BrN4O2 and a molecular weight of 391.27 g/mol. Its IUPAC name is (Z)-3-(3-bromoanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-bromoanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
PubChem CID108815549
Molecular FormulaC17H19BrN4O2
Molecular Weight391.27 g/mol
Exact Mass390.07
IUPAC Name(Z)-3-(3-bromoanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESN#C/C(=C/Nc1cccc(Br)c1)C(=O)NCCCN1CCCC1=O
InChIInChI=1S/C17H19BrN4O2/c18-14-4-1-5-15(10-14)21-12-13(11-19)17(24)20-7-3-9-22-8-2-6-16(22)23/h1,4-5,10,12,21H,2-3,6-9H2,(H,20,24)/b13-12-
InChIKeyHNHIGUWNSGBJST-SEYXRHQNSA-N
XLogP2.40
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(2,6-difluoroanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815478
(Z)-2-cyano-3-(2,5-difluoroanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815633
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815458
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815646
(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815414
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815564
(Z)-2-cyano-3-(2-methoxyanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815330
(Z)-2-cyano-3-(furan-2-ylmethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815444
(Z)-2-cyano-3-[(3-methoxyphenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815648
(Z)-2-cyano-3-(3-formamidopropylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815541
(Z)-3-(3-bromoanilino)-2-cyano-N-propylprop-2-enamide
CID 108820383
(Z)-N-(4-bromophenyl)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enamide
CID 108815688

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromoanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The IUPAC name of (Z)-3-(3-bromoanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 108815549) is (Z)-3-(3-bromoanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-bromoanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(3-bromoanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is N#C/C(=C/Nc1cccc(Br)c1)C(=O)NCCCN1CCCC1=O.
What is the InChIKey of (Z)-3-(3-bromoanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The InChIKey is HNHIGUWNSGBJST-SEYXRHQNSA-N. The full InChI is InChI=1S/C17H19BrN4O2/c18-14-4-1-5-15(10-14)21-12-13(11-19)17(24)20-7-3-9-22-8-2-6-16(22)23/h1,4-5,10,12,21H,2-3,6-9H2,(H,20,24)/b13-12-.
What are the key properties of (Z)-3-(3-bromoanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
(Z)-3-(3-bromoanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide has a molecular weight of 391.27 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromoanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 108815549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).