(Z)-N-(4-bromophenyl)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enamide

C17H19BrN4O2 — CID 108815688

IUPAC(Z)-N-(4-bromophenyl)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enamide
SMILESN#C/C(=C/NCCCN1CCCC1=O)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H19BrN4O2/c18-14-4-6-15(7-5-14)21-17(24)13(11-19)12-20-8-2-10-22-9-1-3-16(22)23/h4-7,12,20H,1-3,8-10H2,(H,21,24)/b13-12-
InChIKeyBRPGYKBHAWYPHE-SEYXRHQNSA-N
MW391.27 g/mol
LogP2.40
Rot. Bonds7

About (Z)-N-(4-bromophenyl)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enamide

(Z)-N-(4-bromophenyl)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enamide (PubChem CID 108815688) has the molecular formula C17H19BrN4O2 and a molecular weight of 391.27 g/mol. Its IUPAC name is (Z)-N-(4-bromophenyl)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-bromophenyl)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enamide
PubChem CID108815688
Molecular FormulaC17H19BrN4O2
Molecular Weight391.27 g/mol
Exact Mass390.07
IUPAC Name(Z)-N-(4-bromophenyl)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enamide
SMILESN#C/C(=C/NCCCN1CCCC1=O)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H19BrN4O2/c18-14-4-6-15(7-5-14)21-17(24)13(11-19)12-20-8-2-10-22-9-1-3-16(22)23/h4-7,12,20H,1-3,8-10H2,(H,21,24)/b13-12-
InChIKeyBRPGYKBHAWYPHE-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

4-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819031
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enamide
CID 108857710
(Z)-2-cyano-N-(2-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enamide
CID 108820895
(Z)-2-cyano-3-(3-formamidopropylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815541
(Z)-2-cyano-N-cyclododecyl-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enamide
CID 108862510
ethyl 2-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzoate
CID 108826860
(Z)-3-(3-bromoanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815549
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815646
(Z)-2-cyano-N-(furan-2-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enamide
CID 108863256
(Z)-2-cyano-3-(3-methoxypropylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815372
(Z)-2-cyano-3-(3-morpholin-4-ylpropylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815450
(Z)-2-cyano-3-(furan-2-ylmethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815444

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-bromophenyl)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enamide?
The IUPAC name of (Z)-N-(4-bromophenyl)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enamide (CID 108815688) is (Z)-N-(4-bromophenyl)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-bromophenyl)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-(4-bromophenyl)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enamide is N#C/C(=C/NCCCN1CCCC1=O)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (Z)-N-(4-bromophenyl)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enamide?
The InChIKey is BRPGYKBHAWYPHE-SEYXRHQNSA-N. The full InChI is InChI=1S/C17H19BrN4O2/c18-14-4-6-15(7-5-14)21-17(24)13(11-19)12-20-8-2-10-22-9-1-3-16(22)23/h4-7,12,20H,1-3,8-10H2,(H,21,24)/b13-12-.
What are the key properties of (Z)-N-(4-bromophenyl)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enamide?
(Z)-N-(4-bromophenyl)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]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)-N-(4-bromophenyl)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enamide is sourced from PubChem (CID 108815688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).